3-Amino-N-(2-ethylpyridin-4-yl)pyrazine-2-carboxamide

ID: ALA4520505

PubChem CID: 155542183

Max Phase: Preclinical

Molecular Formula: C12H13N5O

Molecular Weight: 243.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1cc(NC(=O)c2nccnc2N)ccn1

Standard InChI:  InChI=1S/C12H13N5O/c1-2-8-7-9(3-4-14-8)17-12(18)10-11(13)16-6-5-15-10/h3-7H,2H2,1H3,(H2,13,16)(H,14,17,18)

Standard InChI Key:  JTVHFDMEUPVGOW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   12.7682  -13.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7671  -14.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4751  -14.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1848  -14.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1820  -13.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4733  -13.2935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0591  -14.9299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0604  -13.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0602  -12.4767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3528  -13.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3524  -12.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3575  -11.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6505  -10.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9419  -11.2508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9448  -12.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6523  -12.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2386  -12.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294  -12.0776    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
  2  7  1  0
  1  8  1  0
  8  9  1  0
  8 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
 15 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4520505

   ---

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: 243.27

Molecular Weight (Monoisotopic): 243.1120

AlogP: 1.27

#Rotatable Bonds: 3

Polar Surface Area: 93.79

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.13

CX LogP: 1.05

CX LogD: 1.02

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.85

Np Likeness Score: -1.56

References

1. Kwiatkowski J, Baburajendran N, Poulsen A, Liu B, Tee DHY, Wong YX, Poh ZY, Ong EH, Dinie N, Cherian J, Jansson AE, Hill J, Keller TH, Hung AW..  (2019)  Fragment-based Discovery of a Small-Molecule Protein Kinase C-iota Inhibitor Binding Post-kinase Domain Residues.,  10  (3): [PMID:30891133] [10.1021/acsmedchemlett.8b00546]

Source

Source(1):

• Scientific Literature