N-Pyridin-2-yl-pyridine-2-carboxamidine

ID: ALA145174

PubChem CID: 12799568

Max Phase: Preclinical

Molecular Formula: C11H10N4

Molecular Weight: 198.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(Nc1ccccn1)c1ccccn1

Standard InChI:  InChI=1S/C11H10N4/c12-11(9-5-1-3-7-13-9)15-10-6-2-4-8-14-10/h1-8H,(H2,12,14,15)

Standard InChI Key:  JYESPNZIPCMVJJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8292   -4.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500   -4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292   -3.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500   -5.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500   -3.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625   -6.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625   -4.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667   -6.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292   -6.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292   -1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500   -7.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292   -6.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  3  2  0
  6  4  2  0
  7  2  2  0
  8  5  1  0
  9  6  1  0
 10  3  1  0
 11  4  1  0
 12 14  1  0
 13 15  1  0
 14 10  2  0
 15 11  2  0
  8 12  2  0
  9 13  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA145174

   N'-pyridin-2-ylpyridine-2-carboximidamide

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: 198.23

Molecular Weight (Monoisotopic): 198.0905

AlogP: 1.91

#Rotatable Bonds: 2

Polar Surface Area: 61.66

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.40

CX LogP: 1.62

CX LogD: 1.62

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.57

Np Likeness Score: -1.18

References

1. de Zwart MA, van der Goot H, Timmerman H..  (1989)  Synthesis and copper-dependent antimycoplasmal activity of 1-amino-3-(2-pyridyl)isoquinoline derivatives. 2. Amidines.,  32  (2): [PMID:2913309] [10.1021/jm00122a033]

Source

Source(1):

• Scientific Literature