2-Amino-N-(pyridin-4-yl)nicotinamide

ID: ALA4543879

PubChem CID: 62059850

Max Phase: Preclinical

Molecular Formula: C11H10N4O

Molecular Weight: 214.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncccc1C(=O)Nc1ccncc1

Standard InChI:  InChI=1S/C11H10N4O/c12-10-9(2-1-5-14-10)11(16)15-8-3-6-13-7-4-8/h1-7H,(H2,12,14)(H,13,15,16)

Standard InChI Key:  MOSJLIPBRILAKM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   10.4198   -5.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4187   -6.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -7.0520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8364   -6.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8336   -5.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1249   -5.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7107   -7.0511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7120   -5.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7118   -4.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0044   -5.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040   -4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0091   -3.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3021   -2.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5936   -3.3720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5964   -4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3039   -4.5980    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
M  END

Alternative Forms

1. Parent:

   

   ALA4543879

   2-amino-N-pyridin-4-ylpyridine-3-carboxamide

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: 214.23

Molecular Weight (Monoisotopic): 214.0855

AlogP: 1.31

#Rotatable Bonds: 2

Polar Surface Area: 80.90

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.82

CX LogP: 1.05

CX LogD: 1.03

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.79

Np Likeness Score: -1.60

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