N-(5-chloro-6-methylpyridin-2-yl)oxazole-5-carboxamide

ID: ALA4102350

PubChem CID: 137662195

Max Phase: Preclinical

Molecular Formula: C10H8ClN3O2

Molecular Weight: 237.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(NC(=O)c2cnco2)ccc1Cl

Standard InChI:  InChI=1S/C10H8ClN3O2/c1-6-7(11)2-3-9(13-6)14-10(15)8-4-12-5-16-8/h2-5H,1H3,(H,13,14,15)

Standard InChI Key:  UJPIVPRSEZUCCZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   13.9043   -2.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6194   -3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6207   -3.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3333   -2.7372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0484   -3.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0450   -3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7593   -4.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4741   -3.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4702   -3.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7553   -2.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1826   -2.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1898   -4.3801    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.8197   -1.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0124   -1.7526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6010   -2.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1541   -3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
  8 12  1  0
  1 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4102350

   ---

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: 237.65

Molecular Weight (Monoisotopic): 237.0305

AlogP: 2.28

#Rotatable Bonds: 2

Polar Surface Area: 68.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.52

CX Basic pKa: 1.65

CX LogP: 1.04

CX LogD: 1.04

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.87

Np Likeness Score: -1.69

References

1. Siddiqui-Jain A, Hoj JP, Hargiss JB, Hoj TH, Payne CJ, Ritchie CA, Herron SR, Quinn C, Schuler JT, Hansen MDH..  (2017)  Pyridine-pyrimidine amides that prevent HGF-induced epithelial scattering by two distinct mechanisms.,  27  (17): [PMID:28780159] [10.1016/j.bmcl.2017.07.063]

Source

Source(1):

• Scientific Literature