ID: ALA259458

Max Phase: Preclinical

Molecular Formula: C21H18Br2O3

Molecular Weight: 478.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=C/c2ccc(O)c(Br)c2)CCCC/C1=C\c1ccc(O)c(Br)c1

Standard InChI:  InChI=1S/C21H18Br2O3/c22-17-11-13(5-7-19(17)24)9-15-3-1-2-4-16(21(15)26)10-14-6-8-20(25)18(23)12-14/h5-12,24-25H,1-4H2/b15-9+,16-10+

Standard InChI Key:  FLXKBUQVLSTWRY-KAVGSWPWSA-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: 478.18

Molecular Weight (Monoisotopic): 475.9623

AlogP: 6.23

#Rotatable Bonds: 2

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.35

CX Basic pKa:

CX LogP: 6.97

CX LogD: 6.59

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.40

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