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3-(2-(2,5-dimethylphenyl)-1H-indol-5-yl)propanoic acid ID: ALA4847662
Chembl Id: CHEMBL4847662
PubChem CID: 142738582
Max Phase: Preclinical
Molecular Formula: C19H19NO2
Molecular Weight: 293.37
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc(C)c(-c2cc3cc(CCC(=O)O)ccc3[nH]2)c1
Standard InChI: InChI=1S/C19H19NO2/c1-12-3-4-13(2)16(9-12)18-11-15-10-14(6-8-19(21)22)5-7-17(15)20-18/h3-5,7,9-11,20H,6,8H2,1-2H3,(H,21,22)
Standard InChI Key: XIUACKVOZPGGAY-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: 293.37Molecular Weight (Monoisotopic): 293.1416AlogP: 4.47#Rotatable Bonds: 4Polar Surface Area: 53.09Molecular Species: ACIDHBA: 1HBD: 2#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.72CX Basic pKa: ┄CX LogP: 4.75CX LogD: 2.13Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.75Np Likeness Score: -0.35
References 1. Zhao X, Yoon DO, Yoo J, Park HJ.. (2021) Structure-Activity Relationship Study and Biological Evaluation of 2-(Disubstituted phenyl)-indole-5-propanoic Acid Derivatives as GPR40 Full Agonists., 64 (7.0): [PMID:33769827 ] [10.1021/acs.jmedchem.1c00031 ]
