(5Z)-3(4-Bromobenzyl)-5-(4-trifluoromethylbenzylidene)-5H-furan-2-one

ID: ALA2252067

Chembl Id: CHEMBL2252067

PubChem CID: 76311921

Max Phase: Preclinical

Molecular Formula: C19H12BrF3O2

Molecular Weight: 409.20

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1O/C(=C/c2ccc(C(F)(F)F)cc2)C=C1Cc1ccc(Br)cc1

Standard InChI:  InChI=1S/C19H12BrF3O2/c20-16-7-3-12(4-8-16)9-14-11-17(25-18(14)24)10-13-1-5-15(6-2-13)19(21,22)23/h1-8,10-11H,9H2/b17-10+

Standard InChI Key:  DTFBPDAYPGXYTR-LICLKQGHSA-N

Associated Targets(non-human)

Auxenochlorella protothecoides (8 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: 409.20Molecular Weight (Monoisotopic): 407.9973AlogP: 5.53#Rotatable Bonds: 3
Polar Surface Area: 26.30Molecular Species: HBA: 2HBD: 0
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 0#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 5.98CX LogD: 5.98
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.62Np Likeness Score: 0.10

References

1. Barbosa LC, Rocha ME, Teixeira RR, Maltha CR, Forlani G..  (2007)  Synthesis of 3-(4-Bromobenzyl)-5-(aryl methylene)-5H-furan-2-ones and their activity as inhibitors of the photosynthetic electron transport chain.,  55  (21): [PMID:17927149] [10.1021/jf072120x]

Source