ID: ALA4642804

Max Phase: Preclinical

Molecular Formula: C12H7BrO2

Molecular Weight: 263.09

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  O=C1C=CC(=O)C(c2ccc(Br)cc2)=C1

Standard InChI:  InChI=1S/C12H7BrO2/c13-9-3-1-8(2-4-9)11-7-10(14)5-6-12(11)15/h1-7H

Standard InChI Key:  DCXJTWHQLXIVPH-UHFFFAOYSA-N

Associated Targets(Human)

Histone-lysine N-methyltransferase SETD7 390 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 263.09Molecular Weight (Monoisotopic): 261.9629AlogP: 2.54#Rotatable Bonds: 1
Polar Surface Area: 34.14Molecular Species: HBA: 2HBD: 0
#RO5 Violations: 0HBA (Lipinski): 2HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 3.46CX LogD: 3.46
Aromatic Rings: 1Heavy Atoms: 15QED Weighted: 0.73Np Likeness Score: 0.78

References

1. Hou Z, Min W, Zhang R, Niu A, Li Y, Cao L, Han J, Luo C, Yang P, Ding H..  (2020)  Lead discovery, chemical optimization, and biological evaluation studies of novel histone methyltransferase SET7 small-molecule inhibitors.,  30  (9): [PMID:32173197] [10.1016/j.bmcl.2020.127061]

Source