1,3-bis(3,5-dibromo-4-hydroxybenzylidene)-3,4-dihydronaphthalen-2(1H)-one

ID: ALA279164

Chembl Id: CHEMBL279164

PubChem CID: 24827925

Max Phase: Preclinical

Molecular Formula: C24H14Br4O3

Molecular Weight: 669.99

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

Associated Targets(Human)

U-937 (7138 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

rmtA RmtA (95 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 669.99Molecular Weight (Monoisotopic): 665.7676AlogP: 7.90#Rotatable Bonds: 2
Polar Surface Area: 57.53Molecular Species: ACIDHBA: 3HBD: 2
#RO5 Violations: 2HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 5.98CX Basic pKa: CX LogP: 8.96CX LogD: 6.75
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.27Np 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