N-phenylpicolinamide

ID: ALA2046767

Cas Number: 10354-53-7

PubChem CID: 7020657

Product Number: P345012, Order Now?

Max Phase: Preclinical

Molecular Formula: C12H10N2O

Molecular Weight: 198.22

Molecule Type: Small molecule

Names and Identifiers

Synonyms: N-Phenylpicolinamide | N-Phenylpicolinamide|10354-53-7|Picolinic Anilide|N-phenylpyridine-2-carboxamide|N-phenyl-2-pyridinecarboxamide|N-Phenylpyridine-2-carbamide|SCHEMBL231897|N-phenyl-pyridine-2-carboxamide|CHEMBL2046767|DTXSID20427270|GVBHRBMWXDCRHZ-UHFFFAOYSA-N|MFCD00511984|AKOS003487518|AS-55040|AM20050623|CS-0037083|FT-0673897|W12751|Z27782612

Canonical SMILES:  O=C(Nc1ccccc1)c1ccccn1

Standard InChI:  InChI=1S/C12H10N2O/c15-12(11-8-4-5-9-13-11)14-10-6-2-1-3-7-10/h1-9H,(H,14,15)

Standard InChI Key:  GVBHRBMWXDCRHZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   15.8602  -10.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6841  -10.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0953   -9.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6836   -8.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8566   -8.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4491   -9.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0954   -8.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9211   -8.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3329   -7.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1586   -7.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5702   -6.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1562   -6.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3261   -6.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9182   -6.7772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3351   -8.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
 14  9  1  0
  4  7  1  0
  8 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2046767

   Picolinic Anilide

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: 198.22

Molecular Weight (Monoisotopic): 198.0793

AlogP: 2.33

#Rotatable Bonds: 2

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.49

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.80

Np Likeness Score: -1.82

References

1. Siiskonen A, Keurulainen L, Salin O, Kiuru P, Pohjala L, Vuorela P, Yli-Kauhaluoma J..  (2012)  Conformation study of 2-arylbenzimidazoles as inhibitors of Chlamydia pneumoniae growth.,  22  (14): [PMID:22695128] [10.1016/j.bmcl.2012.05.023]

Source

Source(1):

• Scientific Literature