pharmacokinetic optimization

By Targets:	Adenylate Cyclase (1) CGRP Receptor (1) Cytochrome P450 (1) Drug Intermediate (1) FAP (1) Histamine Receptor (1) JAK (1) Parasite (1) PI3K (1) PI4K (1) Sodium Channel (1) VEGFR (1)
By Research Areas:	Cancer (3) Infection (1) Inflammation/Immunology (3) Neurological Disease (1)

Cat. No.	Product Name	Target	Research Areas	Chemical Structure

HY-151798

TDI-11861	Adenylate Cyclase	Others
TDI-11861 is an orally active soluble sAC inhibitor optimized and designed based on TDI-10229 (HY-132298), with an IC₅₀ of 3.3 nM and a K_D of 1.4 nM. TDI-11861 has advantages such as high affinity, slow dissociation, and good pharmacokinetics. TDI-11861 can be used for research on male contraception and related sAC pharmacology .

HY-W008201

tert-Butyl 3-formylpyrrolidine-1-carboxylate	Drug Intermediate	Inflammation/Immunology
tert-Butyl 3-formylpyrrolidine-1-carboxylate is a drug intermediate that can be used for the synthesis nonpeptidic αvβ6 Integrin inhibitors .

HY-167876

PQR514	PI3K	Cancer
PQR514 is a potent PI3K inhibitor with anticancer activity. PQR514 is able to inhibit cancer cell proliferation. PQR514 showed significant antitumor activity in the OVCAR-3 xenograft model, with the required concentration being approximately one-eighth that of PQR309. PQR514 has good pharmacokinetic properties and minimal brain penetration, making it an optimized candidate compound for inhibiting systemic tumors .

HY-135495

AM-0466	Sodium Channel Histamine Receptor	Inflammation/Immunology
AM-0466 is a sodium channel inhibitor with nanomolar levels of NaV1.7 inhibitory activity. AM-0466 exhibits potent pharmacodynamic activity in a NaV1.7-dependent histamine-induced itch model. AM-0466 also showed significant analgesic effects in capsaicin-induced pain models. After optimizing its pharmacokinetic properties, AM-0466 was advanced into in vivo targeting and efficacy models for testing .

HY-178282

JAK1-IN-19	JAK	Inflammation/Immunology
JAK1-IN-19 (Compound 18) is a potent JAK1 inhibitor with IC₅₀s of 0.02, 0.5, 91 and 0.2 nM against JAK1, JAK2, JAK3 and TYK2. JAK1-IN-19 exhibits improved rat and human intrinsic clearance. JAK1-IN-19 can be used for the studies of atopic dermatitis and other autoimmune diseases .

HY-159771

FAP6-19	FAP	Cancer
FAP6-19 is a fibroblast activation protein (FAP) targeting radioligand with a K_d of 18.2 nM. FAP6-19 selectively delivers therapeutic radioactive nuclides (such as 177Lu) to the tumor site by targeting the overexpressed FAP protein in the tumor microenvironment, achieving precise killing of cancer cells while minimizing radiation damage to healthy tissues. FAP6-19 exhibits extremely high total cellular uptake and good intracellular retention ability in HT1080 cells. After being labeled with 111In, FAP6-19 produced extremely high tumor/kidney and tumor/liver dose ratios in the mouse model with 4T1 tumors. FAP6-19 can be used in the research of solid tumors expressing FAP.

HY-13590

CEP-7055	VEGFR	Cancer
CEP-7055 (compound 21) is a novel vascular endothelial growth factor R2 (VEGF-R2) tyrosine kinase inhibitor with potent inhibitory activity. Studies have found that the inhibitor activity can be significantly improved by optimizing the R9 substituent. Compound 21 has potent low nanomolar inhibition of human VEGF-R tyrosine kinase and shows good selectivity against multiple tyrosine and serine/threonine kinases. N,N-dimethylglycine ester 40 was prepared to improve its water solubility and oral bioavailability. In animal pharmacokinetic studies, a significant increase in the plasma level of 21 was observed after oral administration of 40. Compound 21 showed significant in vivo antitumor activity in multiple tumor models and has entered phase I clinical trials as a water-soluble N,N-dimethylglycine ester proagent of 40 (CEP-7055).

HY-18746

KAI-407	Parasite PI4K	Infection
KAI-407 is an orally active inhibitor of Plasmodium PI4K kinase, which can broadly inhibit multiple stages of the parasite lifecycle. KAI-407 exhibits EC₅₀s of for the blood stage of malignant Plasmodium of 81 nM; for the liver schizonts of P. yoelii of 88 nM; and IC₅₀s for the liver schizonts and dormant bodies of P. cynomolgi of 0.64 μM and 0.69 μM respectively. KAI-407 can prevent Plasmodium berghei infection 100%. KAI-407 can be used for the study of vivax malaria .

HY-180955

Desfluoro-BMS-694153	CGRP Receptor Cytochrome P450	Neurological Disease
Desfluoro-BMS-694153 (Compound 3) is a calcitonin gene-related peptide receptor (CGRP receptor) antagonist, with a K_i value of 0.01 nM. Desfluoro-BMS-694153 has a significantly reduced risk of CYP3A4 inhibition, and its IC₅₀ values for CYP3A4-BFC and CYP3A4-BZR are 36 and 6 μM respectively. Desfluoro-BMS-694153 can be used for research on migraines .

Cat. No.	Product Name

HY-L932V0

Kinase Macrocyclic Compound Virtual Library	2,000,000 compounds
Macrocyclic compounds (≥12-atom cyclic small molecules/peptides) have unique physicochemical properties. They form preorganized conformations with high binding affinity/selectivity, target traditional small-molecule-inaccessible proteins, and bridge small-molecule drugs and biological agents. As key protein phosphorylation enzymes, kinases are linked to tumors, COPD, etc., and are critical therapeutic targets. Traditional small-molecule kinase inhibitors lack selectivity, causing off-target toxicity, low bioavailability, and acquired resistance. Macrocycles’ semi-rigid structure restricts conformations, boosts binding selectivity, optimizes pharmacokinetics, and makes macrocyclization a core kinase inhibitor optimization strategy. Thousands of bioactive macrocycles were curated from ChEMBL. Via Transformer, macrocyclization was converted into a chemical language translation task, enabling end-to-end macrocycle generation from linear precursors with simplified inputs. Macformer achieves efficient, automated linear molecule macrocyclization via deep learning; generated macrocycles have diversity, novelty, biocompatibility, and cover broader chemical space. MCE collected thousands of marketed/clinical kinase inhibitors, using their fragments for macrocyclization to generate derivatives. After evaluating synthetic accessibility and physicochemical properties, a million-scale virtual macrocyclic library was built for kinase-related virtual and AI-driven screening.

Kinase Macrocyclic Compound Virtual Library

2,000,000 compounds

Macrocyclic compounds (≥12-atom cyclic small molecules/peptides) have unique physicochemical properties. They form preorganized conformations with high binding affinity/selectivity, target traditional small-molecule-inaccessible proteins, and bridge small-molecule drugs and biological agents. As key protein phosphorylation enzymes, kinases are linked to tumors, COPD, etc., and are critical therapeutic targets. Traditional small-molecule kinase inhibitors lack selectivity, causing off-target toxicity, low bioavailability, and acquired resistance. Macrocycles’ semi-rigid structure restricts conformations, boosts binding selectivity, optimizes pharmacokinetics, and makes macrocyclization a core kinase inhibitor optimization strategy.

Thousands of bioactive macrocycles were curated from ChEMBL. Via Transformer, macrocyclization was converted into a chemical language translation task, enabling end-to-end macrocycle generation from linear precursors with simplified inputs. Macformer achieves efficient, automated linear molecule macrocyclization via deep learning; generated macrocycles have diversity, novelty, biocompatibility, and cover broader chemical space.

MCE collected thousands of marketed/clinical kinase inhibitors, using their fragments for macrocyclization to generate derivatives. After evaluating synthetic accessibility and physicochemical properties, a million-scale virtual macrocyclic library was built for kinase-related virtual and AI-driven screening.

HY-L932V

Kinase Macrocyclic Compound Virtual Library	2,000,000 compounds
Macrocyclic compounds (≥12-atom cyclic small molecules/peptides) have unique physicochemical properties. They form preorganized conformations with high binding affinity/selectivity, target traditional small-molecule-inaccessible proteins, and bridge small-molecule drugs and biological agents. As key protein phosphorylation enzymes, kinases are linked to tumors, COPD, etc., and are critical therapeutic targets. Traditional small-molecule kinase inhibitors lack selectivity, causing off-target toxicity, low bioavailability, and acquired resistance. Macrocycles’ semi-rigid structure restricts conformations, boosts binding selectivity, optimizes pharmacokinetics, and makes macrocyclization a core kinase inhibitor optimization strategy. Thousands of bioactive macrocycles were curated from ChEMBL. Via Transformer, macrocyclization was converted into a chemical language translation task, enabling end-to-end macrocycle generation from linear precursors with simplified inputs. Macformer achieves efficient, automated linear molecule macrocyclization via deep learning; generated macrocycles have diversity, novelty, biocompatibility, and cover broader chemical space. MCE collected thousands of marketed/clinical kinase inhibitors, using their fragments for macrocyclization to generate derivatives. After evaluating synthetic accessibility and physicochemical properties, a million-scale virtual macrocyclic library was built for kinase-related virtual and AI-driven screening.

Kinase Macrocyclic Compound Virtual Library

2,000,000 compounds

Macrocyclic compounds (≥12-atom cyclic small molecules/peptides) have unique physicochemical properties. They form preorganized conformations with high binding affinity/selectivity, target traditional small-molecule-inaccessible proteins, and bridge small-molecule drugs and biological agents. As key protein phosphorylation enzymes, kinases are linked to tumors, COPD, etc., and are critical therapeutic targets. Traditional small-molecule kinase inhibitors lack selectivity, causing off-target toxicity, low bioavailability, and acquired resistance. Macrocycles’ semi-rigid structure restricts conformations, boosts binding selectivity, optimizes pharmacokinetics, and makes macrocyclization a core kinase inhibitor optimization strategy.

Thousands of bioactive macrocycles were curated from ChEMBL. Via Transformer, macrocyclization was converted into a chemical language translation task, enabling end-to-end macrocycle generation from linear precursors with simplified inputs. Macformer achieves efficient, automated linear molecule macrocyclization via deep learning; generated macrocycles have diversity, novelty, biocompatibility, and cover broader chemical space.

MCE collected thousands of marketed/clinical kinase inhibitors, using their fragments for macrocyclization to generate derivatives. After evaluating synthetic accessibility and physicochemical properties, a million-scale virtual macrocyclic library was built for kinase-related virtual and AI-driven screening.

HY-L937

Unnatural Amino Acids Fragment library	931 compounds
Unnatural amino acids (UAAs), also referred to as non-canonical amino acids (ncAAs) or non-proteinogenic amino acids, are a class of amino acids that are distinct from the 20 standard natural amino acids. They can be obtained through chemical synthesis, biosynthesis, and other approaches, with structural diversity far exceeding that of natural amino acids. UAAs are mainly including naturally occurring non-canonical amino acids, chemically synthesized amino acids, and biosynthetic amino acids, which provide a molecular basis for protein function design. UAAs exhibit significant value in multiple fields. They can optimize the pharmacokinetic properties of peptide drugs and peptidomimetics, modify enzyme functions and endow them with new biological activities, thereby overcoming the limitations of traditional peptide drugs and expanding the chemical space . Meanwhile, UAAs can serve as molecular probes to analyze protein-protein interactions and investigate the regulatory mechanisms of protein functions. MCE has compiled a UAAs Fragment Library comprising nearly a thousand unnatural amino acid fragments with extensive coverage of chemical space and enhanced structural diversity. This compound library can be widely applied in peptide synthesis, drug design, and protein engineering.

Unnatural Amino Acids Fragment library

931 compounds

Unnatural amino acids (UAAs), also referred to as non-canonical amino acids (ncAAs) or non-proteinogenic amino acids, are a class of amino acids that are distinct from the 20 standard natural amino acids. They can be obtained through chemical synthesis, biosynthesis, and other approaches, with structural diversity far exceeding that of natural amino acids. UAAs are mainly including naturally occurring non-canonical amino acids, chemically synthesized amino acids, and biosynthetic amino acids, which provide a molecular basis for protein function design.

UAAs exhibit significant value in multiple fields. They can optimize the pharmacokinetic properties of peptide drugs and peptidomimetics, modify enzyme functions and endow them with new biological activities, thereby overcoming the limitations of traditional peptide drugs and expanding the chemical space . Meanwhile, UAAs can serve as molecular probes to analyze protein-protein interactions and investigate the regulatory mechanisms of protein functions.

MCE has compiled a UAAs Fragment Library comprising nearly a thousand unnatural amino acid fragments with extensive coverage of chemical space and enhanced structural diversity. This compound library can be widely applied in peptide synthesis, drug design, and protein engineering.

Cat. No.	Product Name	Type

HY-W008201

tert-Butyl 3-formylpyrrolidine-1-carboxylate	Biochemical Assay Reagents
tert-Butyl 3-formylpyrrolidine-1-carboxylate is a drug intermediate that can be used for the synthesis nonpeptidic αvβ6 Integrin inhibitors .

Cat. No.	Product Name	Target	Research Area

HY-159771

FAP6-19	FAP	Cancer
FAP6-19 is a fibroblast activation protein (FAP) targeting radioligand with a K_d of 18.2 nM. FAP6-19 selectively delivers therapeutic radioactive nuclides (such as 177Lu) to the tumor site by targeting the overexpressed FAP protein in the tumor microenvironment, achieving precise killing of cancer cells while minimizing radiation damage to healthy tissues. FAP6-19 exhibits extremely high total cellular uptake and good intracellular retention ability in HT1080 cells. After being labeled with 111In, FAP6-19 produced extremely high tumor/kidney and tumor/liver dose ratios in the mouse model with 4T1 tumors. FAP6-19 can be used in the research of solid tumors expressing FAP.

MCE Japan Authorized Agent ナミキ商事株式会社コスモ・バイオ株式会社重松貿易株式会社
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