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(R)-4-((4-(5-Chloro-2-(6-methoxypyridin-3-yl)phenyl)thiazol-2-yl)(cyclopropyl)amino)-3-(furan-2-ylmethyl)-4-oxobutanoic acid ID: ALA4170829
Chembl Id: CHEMBL4170829
PubChem CID: 145951537
Max Phase: Preclinical
Molecular Formula: C27H24ClN3O5S
Molecular Weight: 538.03
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(-c2ccc(Cl)cc2-c2csc(N(C(=O)[C@@H](CC(=O)O)Cc3ccco3)C3CC3)n2)cn1
Standard InChI: InChI=1S/C27H24ClN3O5S/c1-35-24-9-4-16(14-29-24)21-8-5-18(28)13-22(21)23-15-37-27(30-23)31(19-6-7-19)26(34)17(12-25(32)33)11-20-3-2-10-36-20/h2-5,8-10,13-15,17,19H,6-7,11-12H2,1H3,(H,32,33)/t17-/m1/s1
Standard InChI Key: AOZQVWPEWUHYNS-QGZVFWFLSA-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: 538.03Molecular Weight (Monoisotopic): 537.1125AlogP: 5.96#Rotatable Bonds: 10Polar Surface Area: 105.76Molecular Species: ACIDHBA: 7HBD: 1#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 2CX Acidic pKa: 4.21CX Basic pKa: 2.41CX LogP: 5.11CX LogD: 2.21Aromatic Rings: 4Heavy Atoms: 37QED Weighted: 0.27Np Likeness Score: -1.28
References 1. Hoveyda HR, Fraser GL, Zoute L, Dutheuil G, Schils D, Brantis C, Lapin A, Parcq J, Guitard S, Lenoir F, Bousmaqui ME, Rorive S, Hospied S, Blanc S, Bernard J, Ooms F, McNelis JC, Olefsky JM.. (2018) N-Thiazolylamide-based free fatty-acid 2 receptor agonists: Discovery, lead optimization and demonstration of off-target effect in a diabetes model., 26 (18): [PMID:30253886 ] [10.1016/j.bmc.2018.09.015 ]