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SID26754449 ID: ALA1534413
Chembl Id: CHEMBL1534413
Cas Number: 4926-65-2
PubChem CID: 21041
Max Phase: Preclinical
Molecular Formula: C13H9ClN2
Molecular Weight: 228.68
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Clc1ccc2[nH]c(-c3ccccc3)nc2c1
Standard InChI: InChI=1S/C13H9ClN2/c14-10-6-7-11-12(8-10)16-13(15-11)9-4-2-1-3-5-9/h1-8H,(H,15,16)
Standard InChI Key: JDNIQOQUBXARKT-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: 228.68Molecular Weight (Monoisotopic): 228.0454AlogP: 3.88#Rotatable Bonds: 1Polar Surface Area: 28.68Molecular Species: NEUTRALHBA: 1HBD: 1#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.40CX Basic pKa: 4.93CX LogP: 3.89CX LogD: 3.89Aromatic Rings: 3Heavy Atoms: 16QED Weighted: 0.67Np Likeness Score: -1.46
References 1. PubChem BioAssay data set, 2. Siddiqui H, Farooq R, Marasini BP, Malik R, Syed N, Moin ST, Atta-Ur-Rahman, Choudhary MI.. (2016) Synthesis and in vitro α-chymotrypsin inhibitory activity of 6-chlorobenzimidazole derivatives., 24 (16): [PMID:27374882 ] [10.1016/j.bmc.2016.05.018 ] 3. Perry GS, Das M, Woon ECY.. (2021) Inhibition of AlkB Nucleic Acid Demethylases: Promising New Epigenetic Targets., 64 (23.0): [PMID:34792334 ] [10.1021/acs.jmedchem.1c01694 ]