(Z)-4-bromo-5-(bromomethylene)-2(5H)-furanone

ID: ALA5289392

Max Phase: Preclinical

Molecular Formula: C7H6Br2O2

Molecular Weight: 281.93

Names and Identifiers

Canonical SMILES:  CC1=C(Br)/C(=C(\C)Br)OC1=O

Standard InChI:  InChI=1S/C7H6Br2O2/c1-3-5(9)6(4(2)8)11-7(3)10/h1-2H3/b6-4-

Standard InChI Key:  BPZPXEYMNNPGEL-XQRVVYSFSA-N

Molfile:  

 
     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.5573   -0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   -0.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    0.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573    0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756    0.5503    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    1.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119    1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    1.3704    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -1.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756   -1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  0
  5  4  1  0
  1  5  2  0
  5  6  1  0
  4  7  2  0
  7  8  1  0
  7  9  1  0
  2 10  2  0
  1 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5289392

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 281.93

Molecular Weight (Monoisotopic): 279.8735

AlogP: 2.84

#Rotatable Bonds: ┄

Polar Surface Area: 26.30

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.64

Np Likeness Score: 1.02

References

1. Ampomah-Wireko M, Luo C, Cao Y, Wang H, Nininahazwe L, Wu C..  (2021)  Chemical probe of AHL modulators on quorum sensing in Gram-Negative Bacteria and as antiproliferative agents: A review.,  226  [PMID:34626877] [10.1016/j.ejmech.2021.113864]

Source

Source(1):

• Scientific Literature