(2E,6E)-2,6-Bis(2-(trifluoromethyl)benzylidene)cyclohexanone

ID: ALA478482

Chembl Id: CHEMBL478482

PubChem CID: 44582120

Max Phase: Preclinical

Molecular Formula: C22H16F6O

Molecular Weight: 410.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2ccccc2C(F)(F)F)CCC/C1=C\c1ccccc1C(F)(F)F

Standard InChI:  InChI=1S/C22H16F6O/c23-21(24,25)18-10-3-1-6-14(18)12-16-8-5-9-17(20(16)29)13-15-7-2-4-11-19(15)22(26,27)28/h1-4,6-7,10-13H,5,8-9H2/b16-12+,17-13+

Standard InChI Key:  UIVNNNYUCIGYPV-UNZYHPAISA-N

Alternative Forms

1. Parent:

   

   ALA478482

   (2E,6E)-2,6-Bis[2-(trifluoromethyl)benzylidene]cyclohexanone

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: 410.36

Molecular Weight (Monoisotopic): 410.1105

AlogP: 6.94

#Rotatable Bonds: 2

Polar Surface Area: 17.07

Molecular Species: ┄

HBA: 1

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.35

CX LogD: 7.35

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.39

Np Likeness Score: -0.57

References

1. Liang G, Shao L, Wang Y, Zhao C, Chu Y, Xiao J, Zhao Y, Li X, Yang S..  (2009)  Exploration and synthesis of curcumin analogues with improved structural stability both in vitro and in vivo as cytotoxic agents.,  17  (6): [PMID:19243951] [10.1016/j.bmc.2008.10.044]

2. Chen T, Zhu G, Meng X, Zhang X..  (2020)  Recent developments of small molecules with anti-inflammatory activities for the treatment of acute lung injury.,  207  [PMID:32916382] [10.1016/j.ejmech.2020.112660]

Source

Source(1):

• Scientific Literature