(2E,2'E)-1,1'-(1,3-phenylene)bis(3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one)

ID: ALA4241131

Chembl Id: CHEMBL4241131

PubChem CID: 6298878

Max Phase: Preclinical

Molecular Formula: C26H22O6

Molecular Weight: 430.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2cccc(C(=O)/C=C/c3ccc(OC)c(O)c3)c2)cc1O

Standard InChI:  InChI=1S/C26H22O6/c1-31-25-12-8-17(14-23(25)29)6-10-21(27)19-4-3-5-20(16-19)22(28)11-7-18-9-13-26(32-2)24(30)15-18/h3-16,29-30H,1-2H3/b10-6+,11-7+

Standard InChI Key:  PGGVEPQTPAGFIC-JMQWPVDRSA-N

Alternative Forms

1. Parent:

   

   ALA4241131

   (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]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: 430.46

Molecular Weight (Monoisotopic): 430.1416

AlogP: 4.91

#Rotatable Bonds: 8

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.53

CX Basic pKa:

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.39

Np Likeness Score: 0.18

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