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5-(5-(4-((2-carboxyethyl)carbamoyl)phenyl)-1H-pyrazol-3-yl)-2-hydroxybenzoic acid ID: ALA5176252
Chembl Id: CHEMBL5176252
PubChem CID: 168274576
Max Phase: Preclinical
Molecular Formula: C20H17N3O6
Molecular Weight: 395.37
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)CCNC(=O)c1ccc(-c2cc(-c3ccc(O)c(C(=O)O)c3)n[nH]2)cc1
Standard InChI: InChI=1S/C20H17N3O6/c24-17-6-5-13(9-14(17)20(28)29)16-10-15(22-23-16)11-1-3-12(4-2-11)19(27)21-8-7-18(25)26/h1-6,9-10,24H,7-8H2,(H,21,27)(H,22,23)(H,25,26)(H,28,29)
Standard InChI Key: TXOQSJCSYHLIDK-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 395.37Molecular Weight (Monoisotopic): 395.1117AlogP: 2.35#Rotatable Bonds: 7Polar Surface Area: 152.61Molecular Species: ACIDHBA: 5HBD: 5#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 5#RO5 Violations (Lipinski): ┄CX Acidic pKa: 2.90CX Basic pKa: 2.25CX LogP: 2.01CX LogD: -3.83Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.41Np Likeness Score: -0.94
References 1. Glas C, Naydenova E, Lechner S, Wössner N, Yang L, Dietschreit JCB, Sun H, Jung M, Kuster B, Ochsenfeld C, Bracher F.. (2022) Development of hetero-triaryls as a new chemotype for subtype-selective and potent Sirt5 inhibition., 240 [PMID:35853430 ] [10.1016/j.ejmech.2022.114594 ]