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ID: ALA3335245
Max Phase: Preclinical
Molecular Formula: C16H13Br2N3O3
Molecular Weight: 455.11
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCOc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
Standard InChI: InChI=1S/C16H13Br2N3O3/c1-2-24-13-6-10(17)14(18)9(15(13)22)7-19-8-3-4-11-12(5-8)21-16(23)20-11/h3-7,22H,2H2,1H3,(H2,20,21,23)/b19-7+
Standard InChI Key: CWDLJPOSYGJLKO-FBCYGCLPSA-N
Associated Targets(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
Properties Molecular Weight: 455.11Molecular Weight (Monoisotopic): 452.9324AlogP: 4.24#Rotatable Bonds: 4Polar Surface Area: 90.47Molecular Species: NEUTRALHBA: 4HBD: 3#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 8.31CX Basic pKa: 0.70CX LogP: 4.45CX LogD: 4.40Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.51Np Likeness Score: -0.84
References 1. Shim HJ, Yang HR, Kim HIe, Kang SA, No KT, Jung YH, Lee ST.. (2014) Discovery of (E)-5-(benzylideneamino)-1H-benzo[d]imidazol-2(3H)-one derivatives as inhibitors for PTK6., 24 (19): [PMID:25205190 ] [10.1016/j.bmcl.2014.08.036 ]
