3-((4-Chloro-2-nitro-5-((2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)amino)phenyl)amino)propanoic acid

ID: ALA4085850

Chembl Id: CHEMBL4085850

PubChem CID: 129318965

Max Phase: Preclinical

Molecular Formula: C16H14ClN5O5

Molecular Weight: 391.77

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)CCNc1cc(Nc2ccc3[nH]c(=O)[nH]c3c2)c(Cl)cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C16H14ClN5O5/c17-9-6-14(22(26)27)13(18-4-3-15(23)24)7-11(9)19-8-1-2-10-12(5-8)21-16(25)20-10/h1-2,5-7,18-19H,3-4H2,(H,23,24)(H2,20,21,25)

Standard InChI Key:  KHVDBPVTFXQMEB-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4085850

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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: 391.77Molecular Weight (Monoisotopic): 391.0683AlogP: 3.05#Rotatable Bonds: 7
Polar Surface Area: 153.15Molecular Species: ACIDHBA: 6HBD: 5
#RO5 Violations: HBA (Lipinski): 10HBD (Lipinski): 5#RO5 Violations (Lipinski):
CX Acidic pKa: 3.50CX Basic pKa: 1.41CX LogP: 2.97CX LogD: -0.41
Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.31Np Likeness Score: -1.53

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