ID: ALA261480

Max Phase: Preclinical

Molecular Formula: C26H19Br4NO3

Molecular Weight: 713.06

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C26H19Br4NO3/c27-20-8-16(9-21(28)25(20)33)6-18-13-31(12-15-4-2-1-3-5-15)14-19(24(18)32)7-17-10-22(29)26(34)23(30)11-17/h1-11,33-34H,12-14H2/b18-6+,19-7+

Standard InChI Key:  RVLRWVJJHPJQJG-JRGWAENISA-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: 713.06

Molecular Weight (Monoisotopic): 708.8098

AlogP: 7.70

#Rotatable Bonds: 4

Polar Surface Area: 60.77

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.03

CX Basic pKa: 5.10

CX LogP: 8.04

CX LogD: 6.27

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.27

Np Likeness Score: -0.27

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