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

ID: ALA4250704

Chembl Id: CHEMBL4250704

Cas Number: 146492-34-4

PubChem CID: 5838161

Max Phase: Preclinical

Molecular Formula: C26H22O2

Molecular Weight: 366.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3ccc(C)cc3)cc2)cc1

Standard InChI:  InChI=1S/C26H22O2/c1-19-3-13-23(14-4-19)25(27)17-11-21-7-9-22(10-8-21)12-18-26(28)24-15-5-20(2)6-16-24/h3-18H,1-2H3/b17-11+,18-12+

Standard InChI Key:  RQGINYHSPFFVKT-JYFOCSDGSA-N

Alternative Forms

1. Parent:

   

   ALA4250704

   (2E)-1-(4-Methylphenyl)-3-{4-[(1E)-3-(4-methylphenyl)-3-oxoprop-1-en-1-yl]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: 366.46

Molecular Weight (Monoisotopic): 366.1620

AlogP: 6.10

#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: 6.83

CX LogD: 6.83

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.39

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]

2. Haider K, Haider MR, Neha K, Yar MS..  (2020)  Free radical scavengers: An overview on heterocyclic advances and medicinal prospects.,  204  [PMID:32721784] [10.1016/j.ejmech.2020.112607]

Source

Source(1):

• Scientific Literature