N-p-tolylpyrazine-2-carboxamide

ID: ALA454549

PubChem CID: 746705

Max Phase: Preclinical

Molecular Formula: C12H11N3O

Molecular Weight: 213.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2cnccn2)cc1

Standard InChI:  InChI=1S/C12H11N3O/c1-9-2-4-10(5-3-9)15-12(16)11-8-13-6-7-14-11/h2-8H,1H3,(H,15,16)

Standard InChI Key:  KJVVRLJAZVEKDF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.7277   -4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266   -5.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414   -6.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578   -5.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1550   -4.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396   -4.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679   -4.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839   -4.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648   -3.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2968   -4.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0112   -4.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7237   -4.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7210   -3.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -3.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2905   -3.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4334   -3.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  8 10  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 13 14  1  0
  5  7  1  0
 14 15  2  0
 15 10  1  0
  3  4  2  0
 13 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA454549

   N-(4-methylphenyl)pyrazine-2-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 213.24

Molecular Weight (Monoisotopic): 213.0902

AlogP: 2.04

#Rotatable Bonds: 2

Polar Surface Area: 54.88

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.53

CX LogD: 1.53

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.83

Np Likeness Score: -2.06

References

1. Dolezal M, Dolezal M, Cmedlova P, Palek L, Vinsova J, Kunes J, Buchta V, Jampilek J, Kralova K..  (2008)  Synthesis and antimycobacterial evaluation of substituted pyrazinecarboxamides.,  43  (5): [PMID:17870211] [10.1016/j.ejmech.2007.07.013]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays