5-(2-chloro-4-nitrophenylamino)-1H-benzo[d]imidazol-2(3H)-one

ID: ALA4063725

Chembl Id: CHEMBL4063725

Cas Number: 1090790-03-6

PubChem CID: 29106455

Max Phase: Preclinical

Molecular Formula: C13H9ClN4O3

Molecular Weight: 304.69

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=c1[nH]c2ccc(Nc3ccc([N+](=O)[O-])cc3Cl)cc2[nH]1

Standard InChI:  InChI=1S/C13H9ClN4O3/c14-9-6-8(18(20)21)2-4-10(9)15-7-1-3-11-12(5-7)17-13(19)16-11/h1-6,15H,(H2,16,17,19)

Standard InChI Key:  LBXJVISQYZQJLT-UHFFFAOYSA-N

Associated Targets(Human)

BCL6 Tchem BCoR-BCL6 (22 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BCL6 Tchem B-cell lymphoma 6 protein (838 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 304.69Molecular Weight (Monoisotopic): 304.0363AlogP: 3.16#Rotatable Bonds: 3
Polar Surface Area: 103.82Molecular Species: NEUTRALHBA: 4HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 12.88CX Basic pKa: CX LogP: 3.13CX LogD: 3.13
Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.51Np Likeness Score: -1.97

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]

Source