N-(5-phenylpyridin-2-yl)pyrimidine-5-carboxamide

ID: ALA4103670

Chembl Id: CHEMBL4103670

PubChem CID: 129255085

Max Phase: Preclinical

Molecular Formula: C16H12N4O

Molecular Weight: 276.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(-c2ccccc2)cn1)c1cncnc1

Standard InChI:  InChI=1S/C16H12N4O/c21-16(14-8-17-11-18-9-14)20-15-7-6-13(10-19-15)12-4-2-1-3-5-12/h1-11H,(H,19,20,21)

Standard InChI Key:  HSBPIJQAITYVQJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4103670

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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: 276.30

Molecular Weight (Monoisotopic): 276.1011

AlogP: 2.79

#Rotatable Bonds: 3

Polar Surface Area: 67.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.48

CX Basic pKa: 2.26

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -1.43

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