ID: ALA430233

Max Phase: Preclinical

Molecular Formula: C15H8Br4O3

Molecular Weight: 555.84

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C15H8Br4O3/c16-9-3-7(4-10(17)14(9)21)1-2-13(20)8-5-11(18)15(22)12(19)6-8/h1-6,21-22H/b2-1+

Standard InChI Key:  YHVGKXHAMXUCEU-OWOJBTEDSA-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: 555.84

Molecular Weight (Monoisotopic): 551.7207

AlogP: 6.04

#Rotatable Bonds: 3

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.15

CX Basic pKa:

CX LogP: 6.36

CX LogD: 3.45

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.36

Np Likeness Score: 0.21

References

1. Mai A, Cheng D, Bedford MT, Valente S, Nebbioso A, Perrone A, Brosch G, Sbardella G, De Bellis F, Miceli M, Altucci L..  (2008)  epigenetic multiple ligands: mixed histone/protein methyltransferase, acetyltransferase, and class III deacetylase (sirtuin) inhibitors.,  51  (7): [PMID:18348515] [10.1021/jm701595q]

Source

Source(1):

• Scientific Literature