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rac-2-cyano-N-(2-(cyclopropylamino)-2-oxoethyl)-2-(6-phenylbenzo[d]thiazol-2-yl)acetamide ID: ALA4587475
Chembl Id: CHEMBL4587475
PubChem CID: 132227197
Max Phase: Preclinical
Molecular Formula: C21H18N4O2S
Molecular Weight: 390.47
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccccc3)cc2s1
Standard InChI: InChI=1S/C21H18N4O2S/c22-11-16(20(27)23-12-19(26)24-15-7-8-15)21-25-17-9-6-14(10-18(17)28-21)13-4-2-1-3-5-13/h1-6,9-10,15-16H,7-8,12H2,(H,23,27)(H,24,26)
Standard InChI Key: SHNOGRNWVUNUKY-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 390.47Molecular Weight (Monoisotopic): 390.1150AlogP: 2.97#Rotatable Bonds: 6Polar Surface Area: 94.88Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.28CX Basic pKa: ┄CX LogP: 2.35CX LogD: 2.34Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.68Np Likeness Score: -1.75
References 1. Meng W, Adam LP, Behnia K, Zhao L, Yang R, Kopcho LM, Locke GA, Taylor DS, Yin X, Wexler RR, Finlay H.. (2019) Benzothiazole-based compounds as potent endothelial lipase inhibitors., 29 (20): [PMID:31519373 ] [10.1016/j.bmcl.2019.126673 ]
