ID: ALA477954

Max Phase: Preclinical

Molecular Formula: C15H9BrN2O2

Molecular Weight: 329.15

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=c1[nH]c2occ(-c3ccc(Br)cc3)c2n2cccc12

Standard InChI:  InChI=1S/C15H9BrN2O2/c16-10-5-3-9(4-6-10)11-8-20-15-13(11)18-7-1-2-12(18)14(19)17-15/h1-8H,(H,17,19)

Standard InChI Key:  QSUKTPYZECDOJL-UHFFFAOYSA-N

Associated Targets(Human)

Cyclin-dependent kinase 5 3021 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Glycogen synthase kinase-3 beta 11785 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: 329.15Molecular Weight (Monoisotopic): 327.9847AlogP: 3.80#Rotatable Bonds: 1
Polar Surface Area: 50.41Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 3.62CX LogD: 3.62
Aromatic Rings: 4Heavy Atoms: 20QED Weighted: 0.58Np Likeness Score: -0.57

References

1. Rochais C, Duc NV, Lescot E, Sopkova-de Oliveira Santos J, Bureau R, Meijer L, Dallemagne P, Rault S..  (2009)  Synthesis of new dipyrrolo- and furopyrrolopyrazinones related to tripentones and their biological evaluation as potential kinases (CDKs1-5, GSK-3) inhibitors.,  44  (2): [PMID:18586356] [10.1016/j.ejmech.2008.05.011]

Source