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

ID: ALA4094605

PubChem CID: 137655904

Max Phase: Preclinical

Molecular Formula: C15H11N3O2

Molecular Weight: 265.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(-c2ccccc2)cn1)c1cnco1

Standard InChI:  InChI=1S/C15H11N3O2/c19-15(13-9-16-10-20-13)18-14-7-6-12(8-17-14)11-4-2-1-3-5-11/h1-10H,(H,17,18,19)

Standard InChI Key:  SEOVFVZBDHQYBR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   33.5574   -2.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2726   -2.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2738   -3.7091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9863   -2.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7015   -2.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6981   -3.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4123   -4.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1272   -3.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1232   -2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4084   -2.4660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.8428   -4.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8408   -4.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5557   -5.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2699   -4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2649   -4.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5494   -3.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4728   -1.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6656   -1.4858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2542   -2.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8073   -2.8131    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
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4094605

   ---

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: 265.27

Molecular Weight (Monoisotopic): 265.0851

AlogP: 2.99

#Rotatable Bonds: 3

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: 12.48

CX Basic pKa: 2.19

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -1.25

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