ID: ALA260450

Max Phase: Preclinical

Molecular Formula: C15H9Br3O3

Molecular Weight: 476.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccc(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1

Standard InChI:  InChI=1S/C15H9Br3O3/c16-10-5-8(2-4-14(10)20)1-3-13(19)9-6-11(17)15(21)12(18)7-9/h1-7,20-21H/b3-1+

Standard InChI Key:  ZJRQIKQEZRRCCS-HNQUOIGGSA-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: 476.95

Molecular Weight (Monoisotopic): 473.8102

AlogP: 5.28

#Rotatable Bonds: 3

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.18

CX Basic pKa:

CX LogP: 5.59

CX LogD: 3.57

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.47

Np Likeness Score: 0.40

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