592474-91-4
592474-91-4
Chemical Structure
PKUMDL-WQ-2201
- CAS No.: 592474-91-4
- Formula:C15H14ClN3O3S
- Molecular Weight:351.81
IUPAC Name: (E)-2-chloro-4-(5-((2-(ethylcarbamothioyl)hydrazono)methyl)furan-2-yl)benzoic acid
InChIKey: XPACBFAEZIPDRT-QGMBQPNBSA-N
SMILES: O=C(C1=CC=C(C=C1Cl)C2=CC=C(O2)/C=N/NC(NCC)=S)O
Biological Activity: PKUMDL-WQ-2201 is a PHGDH non-NAD+-competing allosteric inhibitor (IC50=35.7 μM). PKUMDL-WQ-2201 also inhibits PHGDH mutants with IC50s of 69 μM (T59A) and >300 μM (T56AK57A), respectively. PKUMDL-WQ-2201 inhibits de novo serine synthesis in cancer cells, and reduces tumor growth[1][2].
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PKUMDL-WQ-2201 | 98.45% | PKUMDL-WQ-2201 is a PHGDH non-NAD+-competing allosteric inhibitor (IC50=35.7 μM). PKUMDL-WQ-2201 also inhibits PHGDH mutants with IC50s of 69 μM (T59A) and >300 μM (T56AK57A), respectively. PKUMDL-WQ-2201 inhibits de novo serine synthesis in cancer cells, and reduces tumor growth. | ||||||||||||||||||||
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Structural Analogs
-
Similarity Score 0.72
HY-147845F8-S40 -
Similarity Score 0.65
HY-147844F8-S43-S3 -
Similarity Score 0.65
HY-18573Naxillin -
Similarity Score 0.62
HY-W176012Glycolate oxidase-IN-1 -
Similarity Score 0.61
HY-W1528504-(4-Carboxyphenyl)-2-chlorobenzoic acid -
Similarity Score 0.60
HY-W1532284-(4-Carboxy-3-fluorophenyl)-2-chlorobenzoic acid -
Similarity Score 0.56
HY-12491PIK-C98 -
Similarity Score 0.55
HY-12542RDantrolene (Standard) -
Similarity Score 0.55
HY-12542SDantrolene-13C3 -
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References
- [1]. Wang Q, et al. Rational Design of Selective Allosteric Inhibitors of PHGDH and Serine Synthesis with Anti-tumor Activity. Cell Chem Biol. 2017 Jan 19;24(1):55-65. [Content Brief]
- [2]. Zhao JY, et al. A retrospective overview of PHGDH and its inhibitors for regulating cancer metabolism. Eur J Med Chem. 2021 May 5;217:113379. [Content Brief]
