ID: ALA1253318

Max Phase: Preclinical

Molecular Formula: C11H15BrO2

Molecular Weight: 259.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1OC(=O)C(CCCCCC)=C1Br

Standard InChI:  InChI=1S/C11H15BrO2/c1-3-4-5-6-7-9-10(12)8(2)14-11(9)13/h2-7H2,1H3

Standard InChI Key:  AVZPXKJOALWIJS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 259.14

Molecular Weight (Monoisotopic): 258.0255

AlogP: 3.68

#Rotatable Bonds: 5

Polar Surface Area: 26.30

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.56

Np Likeness Score: 1.68

References

1. Steenackers HP, Levin J, Janssens JC, De Weerdt A, Balzarini J, Vanderleyden J, De Vos DE, De Keersmaecker SC..  (2010)  Structure-activity relationship of brominated 3-alkyl-5-methylene-2(5H)-furanones and alkylmaleic anhydrides as inhibitors of Salmonella biofilm formation and quorum sensing regulated bioluminescence in Vibrio harveyi.,  18  (14): [PMID:20580562] [10.1016/j.bmc.2010.05.055]

Source

Source(1):

• Scientific Literature