ID: ALA1253346

Max Phase: Preclinical

Molecular Formula: C10H13BrO3

Molecular Weight: 261.11

Molecule Type: Small molecule

Representations

Synonyms (1): Bromohexylmaleic Anhydride
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCCCCC1=C(Br)C(=O)OC1=O

Standard InChI:  InChI=1S/C10H13BrO3/c1-2-3-4-5-6-7-8(11)10(13)14-9(7)12/h2-6H2,1H3

Standard InChI Key:  KUKZUPGSOPDBEA-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: 261.11

Molecular Weight (Monoisotopic): 260.0048

AlogP: 2.69

#Rotatable Bonds: 5

Polar Surface Area: 43.37

Molecular Species:

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.43

Np Likeness Score: 1.29

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