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4-((6-(4-(tert-butyl)benzamido)-1H-indol-1-yl)methyl)benzoic acid ID: ALA5273108
Chembl Id: CHEMBL5273108
Max Phase: Preclinical
Molecular Formula: C27H26N2O3
Molecular Weight: 426.52
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)(C)c1ccc(C(=O)Nc2ccc3ccn(Cc4ccc(C(=O)O)cc4)c3c2)cc1
Standard InChI: InChI=1S/C27H26N2O3/c1-27(2,3)22-11-8-20(9-12-22)25(30)28-23-13-10-19-14-15-29(24(19)16-23)17-18-4-6-21(7-5-18)26(31)32/h4-16H,17H2,1-3H3,(H,28,30)(H,31,32)
Standard InChI Key: VVDYSPPYKLMQBC-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 426.52Molecular Weight (Monoisotopic): 426.1943AlogP: 5.94#Rotatable Bonds: 5Polar Surface Area: 71.33Molecular Species: ACIDHBA: 3HBD: 2#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 4.16CX Basic pKa: ┄CX LogP: 6.31CX LogD: 3.26Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.41Np Likeness Score: -1.25