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5-Nitro-2-((2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)amino)benzonitrile ID: ALA4092657
Chembl Id: CHEMBL4092657
PubChem CID: 137656039
Max Phase: Preclinical
Molecular Formula: C14H9N5O3
Molecular Weight: 295.26
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: N#Cc1cc([N+](=O)[O-])ccc1Nc1ccc2[nH]c(=O)[nH]c2c1
Standard InChI: InChI=1S/C14H9N5O3/c15-7-8-5-10(19(21)22)2-4-11(8)16-9-1-3-12-13(6-9)18-14(20)17-12/h1-6,16H,(H2,17,18,20)
Standard InChI Key: NJXVPYSOGLBERP-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
Calculated Properties Molecular Weight: 295.26Molecular Weight (Monoisotopic): 295.0705AlogP: 2.38#Rotatable Bonds: 3Polar Surface Area: 127.61Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.88CX Basic pKa: ┄CX LogP: 2.38CX LogD: 2.38Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.50Np Likeness Score: -1.99
References 1. Yasui T, Yamamoto T, Sakai N, Asano K, Takai T, Yoshitomi Y, Davis M, Takagi T, Sakamoto K, Sogabe S, Kamada Y, Lane W, Snell G, Iwata M, Goto M, Inooka H, Sakamoto JI, Nakada Y, Imaeda Y.. (2017) Discovery of a novel B-cell lymphoma 6 (BCL6)-corepressor interaction inhibitor by utilizing structure-based drug design., 25 (17): [PMID:28760529 ] [10.1016/j.bmc.2017.07.037 ]