2-((E)-4-(3-(dimethylamino)propoxy)benzylidene)-5-((E)-2-(trifluoromethyl)benzylidene)cyclopentan-1-one

ID: ALA5285518

Chembl Id: CHEMBL5285518

Max Phase: Preclinical

Molecular Formula: C25H26F3NO2

Molecular Weight: 429.48

Names and Identifiers

Canonical SMILES:  CN(C)CCCOc1ccc(/C=C2\CC/C(=C\c3ccccc3C(F)(F)F)C2=O)cc1

Standard InChI:  InChI=1S/C25H26F3NO2/c1-29(2)14-5-15-31-22-12-8-18(9-13-22)16-20-10-11-21(24(20)30)17-19-6-3-4-7-23(19)25(26,27)28/h3-4,6-9,12-13,16-17H,5,10-11,14-15H2,1-2H3/b20-16+,21-17+

Standard InChI Key:  FEYZPUWEIHUHHS-NWILIBCHSA-N

Alternative Forms

1. Parent:

   

   ALA5285518

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 429.48

Molecular Weight (Monoisotopic): 429.1916

AlogP: 5.87

#Rotatable Bonds: 7

Polar Surface Area: 29.54

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.26

CX LogP: 5.95

CX LogD: 4.10

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -0.85

References

1. 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