ID: ALA4070173

Max Phase: Preclinical

Molecular Formula: C13H9BrN4O3

Molecular Weight: 349.14

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=c1[nH]c2ccc(Nc3ccc([N+](=O)[O-])cc3Br)cc2[nH]1

Standard InChI:  InChI=1S/C13H9BrN4O3/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:  KJQNBZJSLMGWDF-UHFFFAOYSA-N

Associated Targets(Human)

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

Properties

Molecular Weight: 349.14Molecular Weight (Monoisotopic): 347.9858AlogP: 3.27#Rotatable Bonds: 3
Polar Surface Area: 103.82Molecular Species: NEUTRALHBA: 4HBD: 3
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.88CX Basic pKa: CX LogP: 3.29CX LogD: 3.29
Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.50Np Likeness Score: -1.82

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