1,3-Bis-(E/E)-[3-(3,4-methylenedioxyphenyl)-1-oxo-2-enyl]-benzene

ID: ALA4238412

Chembl Id: CHEMBL4238412

PubChem CID: 145984434

Max Phase: Preclinical

Molecular Formula: C26H18O6

Molecular Weight: 426.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc2c(c1)OCO2)c1cccc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1

Standard InChI:  InChI=1S/C26H18O6/c27-21(8-4-17-6-10-23-25(12-17)31-15-29-23)19-2-1-3-20(14-19)22(28)9-5-18-7-11-24-26(13-18)32-16-30-24/h1-14H,15-16H2/b8-4+,9-5+

Standard InChI Key:  QJICFQCQPCHEOP-KBXRYBNXSA-N

Alternative Forms

1. Parent:

   

   ALA4238412

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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: 426.42

Molecular Weight (Monoisotopic): 426.1103

AlogP: 4.94

#Rotatable Bonds: 6

Polar Surface Area: 71.06

Molecular Species:

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.05

CX LogD: 5.05

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: 0.01

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