1,3-bis(3-bromo-4-hydroxybenzylidene)-3,4-dihydronaphthalen-2(1H)-one

ID: ALA264668

Chembl Id: CHEMBL264668

PubChem CID: 24827802

Max Phase: Preclinical

Molecular Formula: C24H16Br2O3

Molecular Weight: 512.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2ccc(O)c(Br)c2)Cc2ccccc2/C1=C\c1ccc(O)c(Br)c1

Standard InChI:  InChI=1S/C24H16Br2O3/c25-20-11-14(5-7-22(20)27)9-17-13-16-3-1-2-4-18(16)19(24(17)29)10-15-6-8-23(28)21(26)12-15/h1-12,27-28H,13H2/b17-9+,19-10+

Standard InChI Key:  DVLXHSCPOJDDLD-LVOXPBLISA-N

Alternative Forms

1. Parent:

   

   ALA264668

   (1E,3E)-1,3-bis[(3-bromo-4-hydroxyphenyl)methylidene]-4H-naphthalen-2-one

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

Calculated Properties

Molecular Weight: 512.20

Molecular Weight (Monoisotopic): 509.9466

AlogP: 6.37

#Rotatable Bonds: 2

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.33

CX Basic pKa: ┄

CX LogP: 7.42

CX LogD: 7.03

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.39

Np Likeness Score: 0.07

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