ID: ALA1269936

Max Phase: Preclinical

Molecular Formula: C13H7Br3O5

Molecular Weight: 482.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1cc(O)c(O)c(Br)c1)c1cc(O)c(O)c(Br)c1Br

Standard InChI:  InChI=1S/C13H7Br3O5/c14-6-1-4(2-7(17)12(6)20)11(19)5-3-8(18)13(21)10(16)9(5)15/h1-3,17-18,20-21H

Standard InChI Key:  WXZOYPSWICPUSA-UHFFFAOYSA-N

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

Properties

Molecular Weight: 482.91

Molecular Weight (Monoisotopic): 479.7844

AlogP: 4.03

#Rotatable Bonds: 2

Polar Surface Area: 97.99

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.99

CX Basic pKa:

CX LogP: 4.52

CX LogD: 2.49

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.38

Np Likeness Score: 0.64

References

1. Oh KB, Jeon HB, Han YR, Lee YJ, Park J, Lee SH, Yang D, Kwon M, Shin J, Lee HS..  (2010)  Bromophenols as Candida albicans isocitrate lyase inhibitors.,  20  (22): [PMID:20888765] [10.1016/j.bmcl.2010.09.015]

Source

Source(1):

• Scientific Literature