1,4-Bis-(E/E)-[1-(4-bromophenyl)-prop-3-oxo-1-enyl]benzene

ID: ALA4242113

Chembl Id: CHEMBL4242113

PubChem CID: 13485597

Max Phase: Preclinical

Molecular Formula: C24H16Br2O2

Molecular Weight: 496.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1)c1ccc(Br)cc1

Standard InChI:  InChI=1S/C24H16Br2O2/c25-21-11-7-19(8-12-21)23(27)15-5-17-1-2-18(4-3-17)6-16-24(28)20-9-13-22(26)14-10-20/h1-16H/b15-5+,16-6+

Standard InChI Key:  IOKAMSXTFRIWKZ-IAGONARPSA-N

Alternative Forms

1. Parent:

   

   ALA4242113

   (E)-1-(4-bromophenyl)-3-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-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: 496.20

Molecular Weight (Monoisotopic): 493.9517

AlogP: 7.00

#Rotatable Bonds: 6

Polar Surface Area: 34.14

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.34

CX LogD: 7.34

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.27

Np Likeness Score: -0.13

References

1. Khwaja S, Fatima K, Hasanain M, Behera C, Kour A, Singh A, Luqman S, Sarkar J, Chanda D, Shanker K, Gupta AK, Mondhe DM, Negi AS..  (2018)  Antiproliferative efficacy of curcumin mimics through microtubule destabilization.,  151  [PMID:29605808] [10.1016/j.ejmech.2018.03.063]

Source

Source(1):

• Scientific Literature