The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
4-(((trans)-4-Methoxycyclohexyl)amino)-8-methyl-6-(thiazol-5-yl)quinolin-2(1H)-one ID: ALA3426037
Chembl Id: CHEMBL3426037
PubChem CID: 118736859
Max Phase: Preclinical
Molecular Formula: C20H23N3O2S
Molecular Weight: 369.49
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CO[C@H]1CC[C@H](Nc2cc(=O)[nH]c3c(C)cc(-c4cncs4)cc23)CC1
Standard InChI: InChI=1S/C20H23N3O2S/c1-12-7-13(18-10-21-11-26-18)8-16-17(9-19(24)23-20(12)16)22-14-3-5-15(25-2)6-4-14/h7-11,14-15H,3-6H2,1-2H3,(H2,22,23,24)/t14-,15-
Standard InChI Key: ADFAWIIDRUZFJT-SHTZXODSSA-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: 369.49Molecular Weight (Monoisotopic): 369.1511AlogP: 4.33#Rotatable Bonds: 4Polar Surface Area: 67.01Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.31CX Basic pKa: 2.85CX LogP: 2.51CX LogD: 2.51Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.72Np Likeness Score: -0.62
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 ]