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(E)-2-(1H-Benzo[d]imidazol-2'-yl)-3-(2''-(p-chlorophenyl)amino)pyrimidin-5''-yl)acrylonitrile ID: ALA4170126
Chembl Id: CHEMBL4170126
PubChem CID: 145956031
Max Phase: Preclinical
Molecular Formula: C20H13ClN6
Molecular Weight: 372.82
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: N#C/C(=C\c1cnc(Nc2ccc(Cl)cc2)nc1)c1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C20H13ClN6/c21-15-5-7-16(8-6-15)25-20-23-11-13(12-24-20)9-14(10-22)19-26-17-3-1-2-4-18(17)27-19/h1-9,11-12H,(H,26,27)(H,23,24,25)/b14-9+
Standard InChI Key: DPCRDZMDBCBNJO-NTEUORMPSA-N
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: 372.82Molecular Weight (Monoisotopic): 372.0890AlogP: 4.81#Rotatable Bonds: 4Polar Surface Area: 90.28Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 10.52CX Basic pKa: 3.63CX LogP: 4.49CX LogD: 4.49Aromatic Rings: 4Heavy Atoms: 27QED Weighted: 0.50Np Likeness Score: -1.72
References 1. AlNeyadi SS, Salem AA, Ghattas MA, Atatreh N, Abdou IM.. (2017) Antibacterial activity and mechanism of action of the benzazole acrylonitrile-based compounds: In vitro, spectroscopic, and docking studies., 136 [PMID:28500995 ] [10.1016/j.ejmech.2017.05.010 ]
