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(+/-)-N-((5-chloro-8-hydroxyquinolin-7-yl)(3-methylthiophen-2-yl)methyl)benzamide ID: ALA3785164
Chembl Id: CHEMBL3785164
PubChem CID: 122383780
Max Phase: Preclinical
Molecular Formula: C22H17ClN2O2S
Molecular Weight: 408.91
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccsc1C(NC(=O)c1ccccc1)c1cc(Cl)c2cccnc2c1O
Standard InChI: InChI=1S/C22H17ClN2O2S/c1-13-9-11-28-21(13)19(25-22(27)14-6-3-2-4-7-14)16-12-17(23)15-8-5-10-24-18(15)20(16)26/h2-12,19,26H,1H3,(H,25,27)
Standard InChI Key: YNQCLJVWTGPRRD-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-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: 408.91Molecular Weight (Monoisotopic): 408.0699AlogP: 5.48#Rotatable Bonds: 4Polar Surface Area: 62.22Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 8.02CX Basic pKa: 3.64CX LogP: 5.44CX LogD: 5.35Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.47Np Likeness Score: -1.29
References 1. McAllister TE, England KS, Hopkinson RJ, Brennan PE, Kawamura A, Schofield CJ.. (2016) Recent Progress in Histone Demethylase Inhibitors., 59 (4): [PMID:26710088 ] [10.1021/acs.jmedchem.5b01758 ] 2. Langley GW, Abboud MI, Lohans CT, Schofield CJ.. (2019) Inhibition of a viral prolyl hydroxylase., 27 (12): [PMID:30737136 ] [10.1016/j.bmc.2019.01.018 ]
