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SID87225521 ID: ALA1700643
Chembl Id: CHEMBL1700643
PubChem CID: 771737
Max Phase: Preclinical
Molecular Formula: C14H12ClN3
Molecular Weight: 257.72
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Nc1nc2ccccc2n1Cc1ccccc1Cl
Standard InChI: InChI=1S/C14H12ClN3/c15-11-6-2-1-5-10(11)9-18-13-8-4-3-7-12(13)17-14(18)16/h1-8H,9H2,(H2,16,17)
Standard InChI Key: PZLAZHLMSZCPEY-UHFFFAOYSA-N
Associated Targets(Human) 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: 257.72Molecular Weight (Monoisotopic): 257.0720AlogP: 3.32#Rotatable Bonds: 2Polar Surface Area: 43.84Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 7.59CX LogP: 3.67CX LogD: 3.28Aromatic Rings: 3Heavy Atoms: 18QED Weighted: 0.77Np Likeness Score: -1.62
References 1. PubChem BioAssay data set, 2. Vlaovic D, Canadanovic-Brunet J, Balaz J, Juranic I, Djokovic D, Mackenzie K. (1992) Synthesis, AntiBacteriol, and Antifungal Activities of Some New Benzimidazoles, 56 (2): [10.1271/bbb.56.199 ]
