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(R)-3-(Cyclopropyl(4-(2-(6-methoxypyridin-3-yl)phenyl)thiazol-2-yl)carbamoyl)-5-methyl hexanoic acid ID: ALA4165748
Chembl Id: CHEMBL4165748
PubChem CID: 117898634
Max Phase: Preclinical
Molecular Formula: C26H29N3O4S
Molecular Weight: 479.60
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(-c2ccccc2-c2csc(N(C(=O)[C@@H](CC(=O)O)CC(C)C)C3CC3)n2)cn1
Standard InChI: InChI=1S/C26H29N3O4S/c1-16(2)12-18(13-24(30)31)25(32)29(19-9-10-19)26-28-22(15-34-26)21-7-5-4-6-20(21)17-8-11-23(33-3)27-14-17/h4-8,11,14-16,18-19H,9-10,12-13H2,1-3H3,(H,30,31)/t18-/m1/s1
Standard InChI Key: YQPPLQQLIGRTBF-GOSISDBHSA-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: 479.60Molecular Weight (Monoisotopic): 479.1879AlogP: 5.51#Rotatable Bonds: 10Polar Surface Area: 92.62Molecular Species: ACIDHBA: 6HBD: 1#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 4.77CX Basic pKa: 2.42CX LogP: 5.33CX LogD: 2.75Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.41Np Likeness Score: -0.94
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 ]