(1E,6E)-1,7-Bis(3,4-dimethoxyphenyl)-4-(4-fluorobenzylidene)-hepta-1,6-diene-3,5-dione

ID: ALA1800969

PubChem CID: 49851907

Max Phase: Preclinical

Molecular Formula: C30H27FO6

Molecular Weight: 502.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)C(=Cc2ccc(F)cc2)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC

Standard InChI:  InChI=1S/C30H27FO6/c1-34-27-15-9-21(18-29(27)36-3)7-13-25(32)24(17-20-5-11-23(31)12-6-20)26(33)14-8-22-10-16-28(35-2)30(19-22)37-4/h5-19H,1-4H3/b13-7+,14-8+

Standard InChI Key:  GQBAEKKKGLVJFA-FNCQTZNRSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1800969

   (1E,6E)-1,7-bis(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylidene]hepta-1,6-diene-3,5-dione

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: 502.54

Molecular Weight (Monoisotopic): 502.1792

AlogP: 5.81

#Rotatable Bonds: 11

Polar Surface Area: 71.06

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.61

CX LogD: 6.61

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.19

Np Likeness Score: -0.22

References

1. Qiu X, Du Y, Lou B, Zuo Y, Shao W, Huo Y, Huang J, Yu Y, Zhou B, Du J, Fu H, Bu X..  (2010)  Synthesis and identification of new 4-arylidene curcumin analogues as potential anticancer agents targeting nuclear factor-κB signaling pathway.,  53  (23): [PMID:21070043] [10.1021/jm1004545]

Source

Source(1):

• Scientific Literature