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SID47203219 ID: ALA1556779
Chembl Id: CHEMBL1556779
Cas Number: 37743-74-1
PubChem CID: 867570
Max Phase: Preclinical
Molecular Formula: C15H15N3
Molecular Weight: 237.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc(Cn2c(N)nc3ccccc32)cc1
Standard InChI: InChI=1S/C15H15N3/c1-11-6-8-12(9-7-11)10-18-14-5-3-2-4-13(14)17-15(18)16/h2-9H,10H2,1H3,(H2,16,17)
Standard InChI Key: HUXAXCIUQJSPOG-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: 237.31Molecular Weight (Monoisotopic): 237.1266AlogP: 2.98#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: 3.58CX LogD: 3.19Aromatic Rings: 3Heavy Atoms: 18QED Weighted: 0.74Np Likeness Score: -1.26
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 ]
