(E)-1-(3-(4-((1-(4-Acetylphenyl)-3,3,3-trifluoroprop-1-en-1-yl)sulfonyl)phenoxy)propyl)-4-methylpiperazin-1-ium chloride

ID: ALA5194877

PubChem CID: 168284300

Max Phase: Preclinical

Molecular Formula: C24H28ClF3N2O4S

Molecular Weight: 496.55

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc(/C(=C\C(F)(F)F)S(=O)(=O)c2ccc(OCCN3CCN(C)CC3)cc2)cc1.Cl

Standard InChI:  InChI=1S/C24H27F3N2O4S.ClH/c1-18(30)19-3-5-20(6-4-19)23(17-24(25,26)27)34(31,32)22-9-7-21(8-10-22)33-16-15-29-13-11-28(2)12-14-29;/h3-10,17H,11-16H2,1-2H3;1H/b23-17+;

Standard InChI Key:  ZTSYUERKJYBUHV-YFZNFVDXSA-N

Molfile:  

     RDKit          2D

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    2.3219   -2.0297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  8  3  1  0
M  END

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: 496.55

Molecular Weight (Monoisotopic): 496.1644

AlogP: 3.89

#Rotatable Bonds: 8

Polar Surface Area: 66.92

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.66

CX LogP: 3.23

CX LogD: 2.78

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.52

Np Likeness Score: -0.94

References

1. Zhang J, Wang X, Chen Q, Liu J, Zhou W, Wu J..  (2022)  (E)-β-Trifluoromethyl vinylsulfones as antitumor agents: Synthesis and biological evaluations.,  232  [PMID:35189568] [10.1016/j.ejmech.2022.114197]

Source

Source(1):

• Scientific Literature