3-(naphthalen-2-yl)-2-(3,4,5-trimethoxyphenyl)acrylonitrile

ID: ALA5275327

Max Phase: Preclinical

Molecular Formula: C22H19NO3

Molecular Weight: 345.40

Names and Identifiers

Canonical SMILES:  COc1cc(/C(C#N)=C/c2ccc3ccccc3c2)cc(OC)c1OC

Standard InChI:  InChI=1S/C22H19NO3/c1-24-20-12-18(13-21(25-2)22(20)26-3)19(14-23)11-15-8-9-16-6-4-5-7-17(16)10-15/h4-13H,1-3H3/b19-11+

Standard InChI Key:  WWIZRUANIIQQHU-YBFXNURJSA-N

Molfile:  

 
     RDKit          2D

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   -1.4288    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -2.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -2.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -2.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    1.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    2.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    2.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    2.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726    1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  5  4  2  0
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  4 17  1  0
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 10 21  1  0
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 23 22  1  0
 24 23  2  0
 11 24  1  0
  1 25  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5275327

   ---

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: 345.40

Molecular Weight (Monoisotopic): 345.1365

AlogP: 4.93

#Rotatable Bonds: 5

Polar Surface Area: 51.48

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.55

CX LogD: 4.55

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: -0.44

References

1. Ahmadi R, Ebrahimzadeh MA..  (2020)  Resveratrol - A comprehensive review of recent advances in anticancer drug design and development.,  200  [PMID:32485531] [10.1016/j.ejmech.2020.112356]

Source

Source(1):

• Scientific Literature