ID: ALA1253275

Max Phase: Preclinical

Molecular Formula: C7H6Br2O2

Molecular Weight: 281.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC1=C(Br)/C(=C/Br)OC1=O

Standard InChI:  InChI=1S/C7H6Br2O2/c1-2-4-6(9)5(3-8)11-7(4)10/h3H,2H2,1H3/b5-3-

Standard InChI Key:  PXUWFYUVVGVIKU-HYXAFXHYSA-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: 281.93

Molecular Weight (Monoisotopic): 279.8735

AlogP: 2.84

#Rotatable Bonds: 1

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: 2.48

CX LogD: 2.48

Aromatic Rings: 0

Heavy Atoms: 11

QED Weighted: 0.69

Np Likeness Score: 1.80

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]

2. Husain A, Khan SA, Iram F, Iqbal MA, Asif M..  (2019)  Insights into the chemistry and therapeutic potential of furanones: A versatile pharmacophore.,  171  [PMID:30909021] [10.1016/j.ejmech.2019.03.021]

Source

Source(1):

• Scientific Literature