3,5,3',5'-Tetrabromo-biphenyl-2,2'-diol

ID: ALA32991

Chembl Id: CHEMBL32991

Cas Number: 21987-62-2

PubChem CID: 30891

Max Phase: Preclinical

Molecular Formula: C12H6Br4O2

Molecular Weight: 501.79

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Bromophene | Bromophene|21987-62-2|2,4-dibromo-6-(3,5-dibromo-2-hydroxyphenyl)phenol|CHEBI:70620|2,2'-Dihydroxy-3,3',5,5'-tetrabromobiphenyl|3BG8N9724B|2,2'-BIPHENYLDIOL, 3,3',5,5'-TETRABROMO-|o,o'-Biphenol, 4,4',6,6'-tetrabromo-|3,3',5,5'-Tetrabromo-2,2'-biphenyldiol|(1,1'-Biphenyl)-2,2'-diol, 3,3',5,5'-tetrabromo-|Dephosphate bromofenofos|MC21-A|[1,1'-Biphenyl]-2,2'-diol, 3,3',5,5'-tetrabromo-|BRN 2385164|3,3',5,5'-Tetrabromo-2.2'-dihydroxybiphenyl|3,5,3',5'-Tetrabromo-2,2'-dihydroxybiphenyl|CShow More⌵

Canonical SMILES:  Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O

Standard InChI:  InChI=1S/C12H6Br4O2/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4,17-18H

Standard InChI Key:  TXODBIOSWNNKJM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA32991

   BROMOPHENE

Molecule Features

Natural Product: Yes

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: 501.79

Molecular Weight (Monoisotopic): 497.7101

AlogP: 5.81

#Rotatable Bonds: 1

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.90

CX Basic pKa:

CX LogP: 6.09

CX LogD: 5.48

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.52

Np Likeness Score: 0.31

References

1. Li Y, Johnson G, Romine JL, Meanwell NA, Martin SW, Dworetzky SI, Boissard CG, Gribkoff VK, Starrett JE..  (2003)  Novel openers of Ca2+-dependent large-conductance potassium channels: symmetrical pharmacophore and electrophysiological evaluation of bisphenols.,  13  (8): [PMID:12668007] [10.1016/s0960-894x(03)00156-2]

2. Fehér D, Barlow R, McAtee J, Hemscheidt TK..  (2010)  Highly brominated antimicrobial metabolites from a marine Pseudoalteromonas sp.,  73  (11): [PMID:20973551] [10.1021/np100506z]

3. Sparling BA, DiMauro EF..  (2017)  Progress in the discovery of small molecule modulators of the Cys-loop superfamily receptors.,  27  (15): [PMID:28606760] [10.1016/j.bmcl.2017.04.073]

Source

Source(1):

• Scientific Literature