ID: ALA252873

Max Phase: Preclinical

Molecular Formula: C13H8Br4O4

Molecular Weight: 547.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1c(Br)cc(Cc2cc(Br)c(O)c(Br)c2O)c(O)c1Br

Standard InChI:  InChI=1S/C13H8Br4O4/c14-6-2-4(10(18)8(16)12(6)20)1-5-3-7(15)13(21)9(17)11(5)19/h2-3,18-21H,1H2

Standard InChI Key:  RDBMXGBCWNDMST-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: 547.82

Molecular Weight (Monoisotopic): 543.7156

AlogP: 5.15

#Rotatable Bonds: 2

Polar Surface Area: 80.92

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.91

CX Basic pKa:

CX LogP: 5.93

CX LogD: 3.87

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.42

Np Likeness Score: 0.52

References

1. Oh KB, Lee JH, Chung SC, Shin J, Shin HJ, Kim HK, Lee HS..  (2008)  Antimicrobial activities of the bromophenols from the red alga Odonthalia corymbifera and some synthetic derivatives.,  18  (1): [PMID:18053715] [10.1016/j.bmcl.2007.11.003]

Source

Source(1):

• Scientific Literature