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4-(((trans)-4-Methoxycyclohexyl)amino)-1,8-dimethyl-6-(thiazol-5-yl)quinolin-2(1H)-one ID: ALA3426039
Chembl Id: CHEMBL3426039
PubChem CID: 118736861
Max Phase: Preclinical
Molecular Formula: C21H25N3O2S
Molecular Weight: 383.52
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CO[C@H]1CC[C@H](Nc2cc(=O)n(C)c3c(C)cc(-c4cncs4)cc23)CC1
Standard InChI: InChI=1S/C21H25N3O2S/c1-13-8-14(19-11-22-12-27-19)9-17-18(10-20(25)24(2)21(13)17)23-15-4-6-16(26-3)7-5-15/h8-12,15-16,23H,4-7H2,1-3H3/t15-,16-
Standard InChI Key: HJBLPDHCMRUFHW-WKILWMFISA-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: 383.52Molecular Weight (Monoisotopic): 383.1667AlogP: 4.34#Rotatable Bonds: 4Polar Surface Area: 56.15Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 2.85CX LogP: 2.37CX LogD: 2.37Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.73Np Likeness Score: -0.55
References 1. Haffner CD, Becherer JD, Boros EE, Cadilla R, Carpenter T, Cowan D, Deaton DN, Guo Y, Harrington W, Henke BR, Jeune MR, Kaldor I, Milliken N, Petrov KG, Preugschat F, Schulte C, Shearer BG, Shearer T, Smalley TL, Stewart EL, Stuart JD, Ulrich JC.. (2015) Discovery, Synthesis, and Biological Evaluation of Thiazoloquin(az)olin(on)es as Potent CD38 Inhibitors., 58 (8): [PMID:25828863 ] [10.1021/jm502009h ]