Methyl 3-chloro-4-((2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)amino)benzoate

ID: ALA4084898

Chembl Id: CHEMBL4084898

PubChem CID: 137647766

Max Phase: Preclinical

Molecular Formula: C15H12ClN3O3

Molecular Weight: 317.73

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(Nc2ccc3[nH]c(=O)[nH]c3c2)c(Cl)c1

Standard InChI:  InChI=1S/C15H12ClN3O3/c1-22-14(20)8-2-4-11(10(16)6-8)17-9-3-5-12-13(7-9)19-15(21)18-12/h2-7,17H,1H3,(H2,18,19,21)

Standard InChI Key:  VFTWQZIESASTGN-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4084898

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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: 317.73Molecular Weight (Monoisotopic): 317.0567AlogP: 3.04#Rotatable Bonds: 3
Polar Surface Area: 86.98Molecular Species: NEUTRALHBA: 4HBD: 3
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 12.88CX Basic pKa: CX LogP: 3.19CX LogD: 3.19
Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.65Np Likeness Score: -1.50

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