ID: ALA279164

Max Phase: Preclinical

Molecular Formula: C24H14Br4O3

Molecular Weight: 669.99

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)Cc2ccccc2/C1=C\c1cc(Br)c(O)c(Br)c1

Standard InChI:  InChI=1S/C24H14Br4O3/c25-18-7-12(8-19(26)23(18)30)5-15-11-14-3-1-2-4-16(14)17(22(15)29)6-13-9-20(27)24(31)21(28)10-13/h1-10,30-31H,11H2/b15-5+,17-6+

Standard InChI Key:  YMLXXFQHYSAXLJ-SYRYSZLJSA-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: 669.99

Molecular Weight (Monoisotopic): 665.7676

AlogP: 7.90

#Rotatable Bonds: 2

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: 5.98

CX Basic pKa:

CX LogP: 8.96

CX LogD: 6.75

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.27

Np Likeness Score: 0.03

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