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4-{[3-Methyl-2-oxo-1-(6-quinolyl)pyrrolidin-3-yl]amino}-benzenecarbohydroxamicAcid ID: ALA3415628
Chembl Id: CHEMBL3415628
PubChem CID: 57524107
Max Phase: Preclinical
Molecular Formula: C21H20N4O3
Molecular Weight: 376.42
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccc3ncccc3c2)C1=O
Standard InChI: InChI=1S/C21H20N4O3/c1-21(23-16-6-4-14(5-7-16)19(26)24-28)10-12-25(20(21)27)17-8-9-18-15(13-17)3-2-11-22-18/h2-9,11,13,23,28H,10,12H2,1H3,(H,24,26)
Standard InChI Key: RSKIXUXUCRJFFV-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 376.42Molecular Weight (Monoisotopic): 376.1535AlogP: 2.96#Rotatable Bonds: 4Polar Surface Area: 94.56Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.24CX Basic pKa: 4.46CX LogP: 1.76CX LogD: 1.75Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.48Np Likeness Score: -0.98
References 1. Lin X, Chen W, Qiu Z, Guo L, Zhu W, Li W, Wang Z, Zhang W, Zhang Z, Rong Y, Zhang M, Yu L, Zhong S, Zhao R, Wu X, Wong JC, Tang G.. (2015) Design and synthesis of orally bioavailable aminopyrrolidinone histone deacetylase 6 inhibitors., 58 (6): [PMID:25734520 ] [10.1021/jm502011f ]