3-(Isoquinolin-5-yl)-5-(phenylamino)pyridin-2(1H)-one

ID: ALA4762051

PubChem CID: 162659863

Max Phase: Preclinical

Molecular Formula: C20H15N3O

Molecular Weight: 313.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1[nH]cc(Nc2ccccc2)cc1-c1cccc2cnccc12

Standard InChI:  InChI=1S/C20H15N3O/c24-20-19(18-8-4-5-14-12-21-10-9-17(14)18)11-16(13-22-20)23-15-6-2-1-3-7-15/h1-13,23H,(H,22,24)

Standard InChI Key:  IREYIJSELRITRV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   41.6967  -17.8828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.2734  -14.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4034  -19.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6967  -14.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.8227  -18.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9882  -15.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1121  -17.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1135  -19.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6967  -15.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6967  -17.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4052  -15.8346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.4076  -18.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9882  -16.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4052  -16.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5621  -14.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8253  -19.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2744  -15.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8516  -14.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5683  -15.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8585  -15.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1553  -15.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1606  -16.6648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8750  -17.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5753  -16.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0
  6  9  1  0
 11  9  1  0
  5  7  2  0
  8 16  2  0
  2 15  1  0
 13 10  1  0
 17  2  2  0
 16  5  1  0
  7 12  1  0
  3  8  1  0
  6 13  2  0
 19 17  1  0
  9  4  2  0
  1 12  1  0
  6 17  1  0
 14 11  1  0
 12  3  2  0
 10 14  2  0
 15 18  2  0
 20 18  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4762051

   ---

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: 313.36

Molecular Weight (Monoisotopic): 313.1215

AlogP: 4.33

#Rotatable Bonds: 3

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.98

CX Basic pKa: 4.73

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.59

Np Likeness Score: -0.74

References

1. Visseq,A.; Descheemaeker,A.; Pinto-Pardo,N.; Nauton,L.; Théry,V.; Giraud,F.; Abrunhosa-Thomas,I.; Artola,A.; Anizon,F.; Dallel,R.; Moreau,P..  (2020)  Pyridin-2(1H)one derivatives: A possible new class of therapeutics for mechanical allodynia.,  187  [PMID:31806536] [10.1016/j.ejmech.2019.111917]

Source

Source(1):

• Scientific Literature