ID: ALA402539

Max Phase: Preclinical

Molecular Formula: C12H5Br5O2

Molecular Weight: 580.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1c(Br)c(Br)cc(Br)c1Oc1ccc(Br)cc1Br

Standard InChI:  InChI=1S/C12H5Br5O2/c13-5-1-2-9(6(14)3-5)19-12-8(16)4-7(15)10(17)11(12)18/h1-4,18H

Standard InChI Key:  DQWSPMONGKASSJ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 580.69

Molecular Weight (Monoisotopic): 575.6206

AlogP: 7.00

#Rotatable Bonds: 2

Polar Surface Area: 29.46

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.84

CX Basic pKa:

CX LogP: 7.01

CX LogD: 5.56

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.39

Np Likeness Score: 0.61

References

1. Zhang H, Skildum A, Stromquist E, Rose-Hellekant T, Chang LC..  (2008)  Bioactive polybrominated diphenyl ethers from the marine sponge Dysidea sp.,  71  (2): [PMID:18198840] [10.1021/np070244y]

2. Calcul L, Chow R, Oliver AG, Tenney K, White KN, Wood AW, Fiorilla C, Crews P..  (2009)  NMR strategy for unraveling structures of bioactive sponge-derived oxy-polyhalogenated diphenyl ethers.,  72  (3): [PMID:19323567] [10.1021/np800737z]

Source

Source(1):

• Scientific Literature