ID: ALA2088864

Max Phase: Preclinical

Molecular Formula: C12H10BrN3O2

Molecular Weight: 308.13

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C1NCC/C(=N\O)c2c1[nH]c1ccc(Br)cc21

Standard InChI:  InChI=1S/C12H10BrN3O2/c13-6-1-2-8-7(5-6)10-9(16-18)3-4-14-12(17)11(10)15-8/h1-2,5,15,18H,3-4H2,(H,14,17)/b16-9+

Standard InChI Key:  FXBNUFNNJJLNOG-CXUHLZMHSA-N

Associated Targets(Human)

A549 127892 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

LoVo 4724 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MCF7 126967 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

PC-3 62116 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cyclin-dependent kinase 2/cyclin A 2220 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: 308.13Molecular Weight (Monoisotopic): 306.9956AlogP: 2.24#Rotatable Bonds: 0
Polar Surface Area: 77.48Molecular Species: NEUTRALHBA: 3HBD: 3
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.79CX Basic pKa: CX LogP: 1.34CX LogD: 1.32
Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.52Np Likeness Score: 0.32

References

1. White AW, Carpenter N, Lottin JR, McClelland RA, Nicholson RI..  (2012)  Synthesis and evaluation of novel anti-proliferative pyrroloazepinone and indoloazepinone oximes derived from the marine natural product hymenialdisine.,  56  [PMID:22995819] [10.1016/j.ejmech.2012.08.022]

Source