ID: ALA220432

Max Phase: Preclinical

Molecular Formula: C13H8Br4O2

Molecular Weight: 515.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c(Br)cc(Br)cc1Oc1ccc(Br)cc1Br

Standard InChI:  InChI=1S/C13H8Br4O2/c1-18-13-10(17)5-8(15)6-12(13)19-11-3-2-7(14)4-9(11)16/h2-6H,1H3

Standard InChI Key:  NVNCBGPDUILJTG-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: 515.82

Molecular Weight (Monoisotopic): 511.7258

AlogP: 6.54

#Rotatable Bonds: 3

Polar Surface Area: 18.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.39

CX LogD: 6.39

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.46

Np Likeness Score: 0.07

References

1. Hanif N, Tanaka J, Setiawan A, Trianto A, de Voogd NJ, Murni A, Tanaka C, Higa T..  (2007)  Polybrominated diphenyl ethers from the Indonesian sponge Lamellodysidea herbacea.,  70  (3): [PMID:17311456] [10.1021/np0605081]

2. Utkina NK, Denisenko VA, Virovaya MV, Scholokova OV, Prokof'eva NG..  (2002)  Two new minor polybrominated dibenzo-p-dioxins from the marine sponge Dysidea dendyi.,  65  (8): [PMID:12193037] [10.1021/np0106438]

3. Srikanth Reddy T, Suryakiran N, Narasimhulu M, Ramesh D, Chinni Mahesh K, Sai Krishna A, Kavitha P, Venkateswara Rao J, Venkateswarlu Y..  (2012)  Semi-synthesis and bio-evaluation of polybrominated diphenyl ethers from the sponge Dysidea herbacea.,  22  (14): [PMID:22704923] [10.1016/j.bmcl.2012.04.133]

4. Liu H, Lohith K, Rosario M, Pulliam TH, O'Connor RD, Bell LJ, Bewley CA..  (2016)  Polybrominated Diphenyl Ethers: Structure Determination and Trends in Antibacterial Activity.,  79  (7): [PMID:27399938] [10.1021/acs.jnatprod.6b00229]

Source

Source(1):

• Scientific Literature