(3E,5E)-3-(3-pyridylmethylene)-5-(2-trifluoromethylbenzylidene)-1-((4-trifluoromethylphenyl)sulfonyl)piperidin-4-one

ID: ALA4555038

PubChem CID: 155556055

Max Phase: Preclinical

Molecular Formula: C26H18F6N2O3S

Molecular Weight: 552.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2cccnc2)CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C/C1=C\c1ccccc1C(F)(F)F

Standard InChI:  InChI=1S/C26H18F6N2O3S/c27-25(28,29)21-7-9-22(10-8-21)38(36,37)34-15-19(12-17-4-3-11-33-14-17)24(35)20(16-34)13-18-5-1-2-6-23(18)26(30,31)32/h1-14H,15-16H2/b19-12+,20-13+

Standard InChI Key:  WYKUYRINMBDPKK-KVOOEGMKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4555038

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 552.50

Molecular Weight (Monoisotopic): 552.0942

AlogP: 5.86

#Rotatable Bonds: 4

Polar Surface Area: 67.34

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.82

CX LogP: 5.66

CX LogD: 5.66

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: -1.21

References

1. Yao BR, Sun Y, Chen SL, Suo HD, Zhang YL, Wei H, Wang CH, Zhao F, Cong W, Xin WY, Hou GG..  (2019)  Dissymmetric pyridyl-substituted 3,5-bis(arylidene)-4-piperidones as anti-hepatoma agents by inhibiting NF-κB pathway activation.,  167  [PMID:30771605] [10.1016/j.ejmech.2019.02.020]

Source

Source(1):

• Scientific Literature