(E)-3-(4-methoxy-3,5-dimethylphenyl)-1-(4-(methylthio)phenyl)prop-2-en-1-one

ID: ALA4861777

PubChem CID: 156783244

Max Phase: Preclinical

Molecular Formula: C19H20O2S

Molecular Weight: 312.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(C)cc(/C=C/C(=O)c2ccc(SC)cc2)cc1C

Standard InChI:  InChI=1S/C19H20O2S/c1-13-11-15(12-14(2)19(13)21-3)5-10-18(20)16-6-8-17(22-4)9-7-16/h5-12H,1-4H3/b10-5+

Standard InChI Key:  ZMZLMWUNDPFSNY-BJMVGYQFSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   15.4633   -2.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4622   -3.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1702   -3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8799   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8770   -2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1684   -1.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5832   -1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2924   -2.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9986   -1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5801   -0.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7079   -2.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7078   -2.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4162   -3.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1234   -2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1177   -2.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4087   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8332   -3.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8224   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4189   -4.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5388   -2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7541   -3.4191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 15 18  1  0
 13 19  1  0
 17 20  1  0
  2 21  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4861777

   ---

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: 312.43

Molecular Weight (Monoisotopic): 312.1184

AlogP: 4.93

#Rotatable Bonds: 5

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.39

CX LogD: 5.39

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.44

Np Likeness Score: -0.41

References

1. Zhang C, Yue H, Sun P, Hua L, Liang S, Ou Y, Wu D, Wu X, Chen H, Hao Y, Hu W, Yang Z..  (2021)  Discovery of chalcone analogues as novel NLRP3 inflammasome inhibitors with potent anti-inflammation activities.,  219  [PMID:33845232] [10.1016/j.ejmech.2021.113417]

Source

Source(1):

• Scientific Literature