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(2-(1H-Indol-5-yl)-1H-imidazol-4-yl)(3,4,5-trimethoxyphenyl)-methanone ID: ALA4529244
Chembl Id: CHEMBL4529244
PubChem CID: 69039740
Max Phase: Preclinical
Molecular Formula: C21H19N3O4
Molecular Weight: 377.40
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(C(=O)c2c[nH]c(-c3ccc4[nH]ccc4c3)n2)cc(OC)c1OC
Standard InChI: InChI=1S/C21H19N3O4/c1-26-17-9-14(10-18(27-2)20(17)28-3)19(25)16-11-23-21(24-16)13-4-5-15-12(8-13)6-7-22-15/h4-11,22H,1-3H3,(H,23,24)
Standard InChI Key: CBDCJMIWSIDDKK-UHFFFAOYSA-N
Associated Targets(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: 377.40Molecular Weight (Monoisotopic): 377.1376AlogP: 3.81#Rotatable Bonds: 6Polar Surface Area: 89.23Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 10.19CX Basic pKa: 4.15CX LogP: 3.35CX LogD: 3.35Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.50Np Likeness Score: -0.19
References 1. Wang Q, Arnst KE, Wang Y, Kumar G, Ma D, White SW, Miller DD, Li W, Li W.. (2019) Structure-Guided Design, Synthesis, and Biological Evaluation of (2-(1H-Indol-3-yl)-1H-imidazol-4-yl)(3,4,5-trimethoxyphenyl) Methanone (ABI-231) Analogues Targeting the Colchicine Binding Site in Tubulin., 62 (14): [PMID:31251599 ] [10.1021/acs.jmedchem.9b00706 ]