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4-(5-(3,5-di-tert-butylphenyl)-1,2,4-oxadiazol-3-yl)benzoic acid ID: ALA4572914
Chembl Id: CHEMBL4572914
PubChem CID: 155563472
Max Phase: Preclinical
Molecular Formula: C23H26N2O3
Molecular Weight: 378.47
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)(C)c1cc(-c2nc(-c3ccc(C(=O)O)cc3)no2)cc(C(C)(C)C)c1
Standard InChI: InChI=1S/C23H26N2O3/c1-22(2,3)17-11-16(12-18(13-17)23(4,5)6)20-24-19(25-28-20)14-7-9-15(10-8-14)21(26)27/h7-13H,1-6H3,(H,26,27)
Standard InChI Key: JWKZWINZDQTXSF-UHFFFAOYSA-N
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: 378.47Molecular Weight (Monoisotopic): 378.1943AlogP: 5.70#Rotatable Bonds: 3Polar Surface Area: 76.22Molecular Species: ACIDHBA: 4HBD: 1#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 3.72CX Basic pKa: ┄CX LogP: 6.95CX LogD: 3.62Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.63Np Likeness Score: -1.08
References 1. Goncalves MB, Clarke E, Jarvis CI, Barret Kalindjian S, Pitcher T, Grist J, Hobbs C, Carlstedt T, Jack J, Brown JT, Mills M, Mumford P, Borthwick AD, Corcoran JPT.. (2019) Discovery and lead optimisation of a potent, selective and orally bioavailable RARβ agonist for the potential treatment of nerve injury., 29 (8): [PMID:30792038 ] [10.1016/j.bmcl.2019.02.011 ]