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

ID: ALA4483682

PubChem CID: 155540631

Max Phase: Preclinical

Molecular Formula: C25H18BrF3N2O3S

Molecular Weight: 563.40

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H18BrF3N2O3S/c26-21-7-9-22(10-8-21)35(33,34)31-15-19(12-17-4-3-11-30-14-17)24(32)20(16-31)13-18-5-1-2-6-23(18)25(27,28)29/h1-14H,15-16H2/b19-12+,20-13+

Standard InChI Key:  NFPGUJRKFSZKRY-KVOOEGMKSA-N

Molfile:  

 
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   25.7022   -7.2857    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.2868   -7.2926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2990   -8.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2945   -9.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0016  -10.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7101   -9.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   -8.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4684  -11.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4735  -12.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3493  -12.5993    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4483682

   ---

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: 563.40

Molecular Weight (Monoisotopic): 562.0174

AlogP: 5.60

#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: 5.55

CX LogD: 5.55

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: -1.28

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