ID: ALA259008

Max Phase: Preclinical

Molecular Formula: C17H10Br4O3

Molecular Weight: 581.88

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H10Br4O3/c18-12-5-9(6-13(19)16(12)23)1-3-11(22)4-2-10-7-14(20)17(24)15(21)8-10/h1-8,23-24H/b3-1+,4-2+

Standard InChI Key:  FOMMGMRGDYCYCW-ZPUQHVIOSA-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: 581.88

Molecular Weight (Monoisotopic): 577.7363

AlogP: 6.44

#Rotatable Bonds: 4

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: 6.02

CX Basic pKa:

CX LogP: 7.29

CX LogD: 5.15

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.41

Np Likeness Score: 0.38

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