ID: ALA1078481

Max Phase: Preclinical

Molecular Formula: C5H2Br2O2

Molecular Weight: 253.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C=CC(=C(Br)Br)O1

Standard InChI:  InChI=1S/C5H2Br2O2/c6-5(7)3-1-2-4(8)9-3/h1-2H

Standard InChI Key:  BDLMXHQRTQCETQ-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: 253.88

Molecular Weight (Monoisotopic): 251.8422

AlogP: 2.06

#Rotatable Bonds: 0

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: 1.81

CX LogD: 1.81

Aromatic Rings: 0

Heavy Atoms: 9

QED Weighted: 0.62

Np Likeness Score: 1.53

References

1. Zang T, Lee BW, Cannon LM, Ritter KA, Dai S, Ren D, Wood TK, Zhou ZS..  (2009)  A naturally occurring brominated furanone covalently modifies and inactivates LuxS.,  19  (21): [PMID:19775890] [10.1016/j.bmcl.2009.08.095]

2. 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]

3. 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