4,6-dibromo-5-hydroxybenzo[d][1,3]oxathiol-2-one

ID: ALA3343827

Cas Number: 7735-61-7

PubChem CID: 622956

Max Phase: Preclinical

Molecular Formula: C7H2Br2O3S

Molecular Weight: 325.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1oc2cc(Br)c(O)c(Br)c2s1

Standard InChI:  InChI=1S/C7H2Br2O3S/c8-2-1-3-6(4(9)5(2)10)13-7(11)12-3/h1,10H

Standard InChI Key:  IMCHHEFYSSYRFL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.8068  -21.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057  -22.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197  -22.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179  -20.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324  -21.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373  -22.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239  -22.4818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5053  -21.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0161  -21.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3294  -21.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916  -22.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931  -20.9975    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5208  -23.4723    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  2  0
  2 11  1  0
  1 12  1  0
  3 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3343827

   4,6-Dibromo-5-hydroxybenzo[d][1,3]oxathiol-2-one

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

Calculated Properties

Molecular Weight: 325.96

Molecular Weight (Monoisotopic): 323.8091

AlogP: 3.09

#Rotatable Bonds: ┄

Polar Surface Area: 50.44

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.30

CX Basic pKa: ┄

CX LogP: 3.41

CX LogD: 1.62

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.81

Np Likeness Score: -0.19

References

1. Meneely KM, Luo Q, Riley AP, Taylor B, Roy A, Stein RL, Prisinzano TE, Lamb AL..  (2014)  Expanding the results of a high throughput screen against an isochorismate-pyruvate lyase to enzymes of a similar scaffold or mechanism.,  22  (21): [PMID:25282647] [10.1016/j.bmc.2014.09.010]

Source

Source(1):

• Scientific Literature