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ID: ALA158176
Max Phase: Preclinical
Molecular Formula: C12H11ClN4O2
Molecular Weight: 278.70
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Cc1nc2c(n1C)C(=O)c1c(nc(CCl)n1C)C2=O
Standard InChI: InChI=1S/C12H11ClN4O2/c1-5-14-7-9(16(5)2)12(19)10-8(11(7)18)15-6(4-13)17(10)3/h4H2,1-3H3
Standard InChI Key: JDXKLJMZNPIZJM-UHFFFAOYSA-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: 278.70Molecular Weight (Monoisotopic): 278.0571AlogP: 0.98#Rotatable Bonds: 1Polar Surface Area: 69.78Molecular Species: NEUTRALHBA: 6HBD: 0#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 3.30CX LogP: 0.52CX LogD: 0.52Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.62Np Likeness Score: -0.23
References 1. Schulz WG, Skibo EB.. (2000) Inhibitors of topoisomerase II based on the benzodiimidazole and dipyrroloimidazobenzimidazole ring systems: controlling DT-diaphorase reductive inactivation with steric bulk., 43 (4): [PMID:10691689 ] [10.1021/jm990210q ]
