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

ID: ALA4103073

PubChem CID: 137657851

Max Phase: Preclinical

Molecular Formula: C11H9ClN4O

Molecular Weight: 248.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(NC(=O)c2cncnc2)ccc1Cl

Standard InChI:  InChI=1S/C11H9ClN4O/c1-7-9(12)2-3-10(15-7)16-11(17)8-4-13-6-14-5-8/h2-6H,1H3,(H,15,16,17)

Standard InChI Key:  REQHWDHGCYPELB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   12.3555   -1.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3544   -2.7139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0624   -3.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7721   -2.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7692   -1.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0606   -1.4855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4804   -3.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4817   -3.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1875   -2.7112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8958   -3.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8925   -3.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6000   -4.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3080   -3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3041   -3.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5960   -2.7068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0097   -2.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0169   -4.3385    0.0000 Cl  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
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 13 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4103073

   ---

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: 248.67

Molecular Weight (Monoisotopic): 248.0465

AlogP: 2.09

#Rotatable Bonds: 2

Polar Surface Area: 67.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.53

CX Basic pKa: 1.77

CX LogP: 1.25

CX LogD: 1.25

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.88

Np Likeness Score: -1.89

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