5-((2-Chloro-4-nitro-5-((pyridin-3-ylmethyl)amino)phenyl)amino)-1H-benzo[d]imidazol-2(3H)-one

ID: ALA4103775

Chembl Id: CHEMBL4103775

PubChem CID: 137658521

Max Phase: Preclinical

Molecular Formula: C19H15ClN6O3

Molecular Weight: 410.82

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=c1[nH]c2ccc(Nc3cc(NCc4cccnc4)c([N+](=O)[O-])cc3Cl)cc2[nH]1

Standard InChI:  InChI=1S/C19H15ClN6O3/c20-13-7-18(26(28)29)17(22-10-11-2-1-5-21-9-11)8-15(13)23-12-3-4-14-16(6-12)25-19(27)24-14/h1-9,22-23H,10H2,(H2,24,25,27)

Standard InChI Key:  GCCSRVBRMNLGCT-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4103775

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Associated Targets(Human)

BCL6 Tchem BCoR-BCL6 (22 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: 410.82Molecular Weight (Monoisotopic): 410.0894AlogP: 4.17#Rotatable Bonds: 6
Polar Surface Area: 128.74Molecular Species: NEUTRALHBA: 6HBD: 4
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 12.71CX Basic pKa: 4.82CX LogP: 3.76CX LogD: 3.76
Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.28Np Likeness Score: -1.89

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