H3B-616
H3B-616 is a selective carbamoyl phosphate synthetase 1 (CPS1) inhibitor with a human IC50 of 66 nM. H3B-616 binds to an allosteric pocket in the CPS1 integrating domain to exert target engagement and inhibit enzyme activity. H3B-616 can be used for the research of nonsmall cell lung cancer and gastric cancer.
For research use only. We do not sell to patients.
- CAS No.: 2468199-06-4
- Formula: C23H24FN3O3
- Molecular Weight:409.45
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Storage:
Please store the product under the recommended conditions in the Certificate of Analysis.
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Biological Activity
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Chemical Information
- Purity & Documentation
- References
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Help & FAQs
Biological Activity
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CPS I 66 nM (IC50) |
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Cell Line
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Type | Value | Description | References |
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| Sf21 | IC50 |
0.066 μM
Compound: 25; H3B-616
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Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
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[PMID: 32551016] |
H3B-616 (Compound 25) potently inhibits purified human CPS1 enzyme activity with an IC50 of 66 nM[1].
H3B-616 does not appreciably inhibit purified human CPS2 enzyme activity, with an IC50 of ≥100 μM[1].
H3B-616 (0.01-100 μM; 16 h) potently inhibits CPS1 activity (urea production) in primary human hepatocytes with an IC50 of 0.24 μM[1].
MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.
Chemical Information
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CAS No. 2468199-06-4
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Molecular Weight 409.45
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Formula C23H24FN3O3
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SMILES
O=C(N1C[C@H](N([C@@H](C1)C)C(C2=C(C=C(C=C2)OC)F)=O)C)C3=CC=C(C=CN4)C4=C3
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Shipping
Room temperature in continental US; may vary elsewhere.
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Storage
Please store the product under the recommended conditions in the Certificate of Analysis.
Purity & Documentation
References
[1]. Rolfe A, et al. Discovery of 2,6-Dimethylpiperazines as Allosteric Inhibitors of CPS1. ACS Med Chem Lett. 2020;11(6):1305-1309. Published 2020 May 26. [Content Brief]
[2]. Gavande NS, et al. Structure-Guided Optimization of Replication Protein A (RPA)-DNA Interaction Inhibitors. ACS Med Chem Lett. 2020;11(6):1118-1124. Published 2020 Jan 2. [Content Brief]
Calculators
Concentration (start) × Volume (start) = Concentration (final) × Volume (final)
H3B-616 Related Classifications
HY-183888 Related Classifications
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