1-(3-bromo-4-hydroxyphenyl)-5-(3,5-dibromo-4-hydroxyphenyl)penta-1,4-dien-3-one

ID: ALA440410

Chembl Id: CHEMBL440410

PubChem CID: 17756714

Max Phase: Preclinical

Molecular Formula: C17H11Br3O3

Molecular Weight: 502.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(O)c(Br)c1)/C=C/c1cc(Br)c(O)c(Br)c1

Standard InChI:  InChI=1S/C17H11Br3O3/c18-13-7-10(3-6-16(13)22)1-4-12(21)5-2-11-8-14(19)17(23)15(20)9-11/h1-9,22-23H/b4-1+,5-2+

Standard InChI Key:  CJBWVEUCVWPBRZ-GRSRPBPQSA-N

Alternative Forms

1. Parent:

   

   ALA440410

   (1E,4E)-1-(3-bromo-4-hydroxyphenyl)-5-(3,5-dibromo-4-hydroxyphenyl)penta-1,4-dien-3-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: 502.98

Molecular Weight (Monoisotopic): 499.8258

AlogP: 5.68

#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: 6.31

CX Basic pKa: ┄

CX LogP: 6.52

CX LogD: 5.27

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.53

Np Likeness Score: 0.60

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]

2. Jones P.  (2012)  Development of second generation epigenetic agents,  3  (2): [10.1039/C1MD00199J]

Source

Source(1):

• Scientific Literature