(E)-methyl 3-(3-(naphthalen-2-yl)pyridin-4-yl)acrylate

ID: ALA4875730

PubChem CID: 162352573

Max Phase: Preclinical

Molecular Formula: C19H15NO2

Molecular Weight: 289.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)/C=C/c1ccncc1-c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C19H15NO2/c1-22-19(21)9-8-15-10-11-20-13-18(15)17-7-6-14-4-2-3-5-16(14)12-17/h2-13H,1H3/b9-8+

Standard InChI Key:  CLTKUUYVEZUTQF-CMDGGOBGSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   30.8166  -14.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8154  -15.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6301  -16.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2466  -15.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2437  -14.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5284  -14.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5260  -13.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8102  -13.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8078  -12.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0922  -12.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9535  -14.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6698  -14.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6584  -13.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9491  -13.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3787  -13.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3778  -14.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1036  -14.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8307  -14.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8275  -13.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1012  -13.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5210  -12.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2366  -12.4714    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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 11 12  2  0
 12 16  1  0
 15 13  1  0
 13 14  2  0
 14 11  1  0
  5 11  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  9 21  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4875730

   ---

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: 289.33

Molecular Weight (Monoisotopic): 289.1103

AlogP: 4.09

#Rotatable Bonds: 3

Polar Surface Area: 39.19

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.82

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.54

Np Likeness Score: -0.02

References

1. Zhang H, Jing L, Liu M, Goto M, Lai F, Liu X, Sheng L, Yang Y, Yang Y, Li Y, Chen X, Lee KH, Xiao Z..  (2021)  Identification of 3, 4-disubstituted pyridine derivatives as novel CDK8 inhibitors.,  223  [PMID:34147745] [10.1016/j.ejmech.2021.113634]

Source

Source(1):

• Scientific Literature