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

ID: ALA4085964

PubChem CID: 137645017

Max Phase: Preclinical

Molecular Formula: C10H8IN3O2

Molecular Weight: 329.10

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(NC(=O)c2cnco2)ccc1I

Standard InChI:  InChI=1S/C10H8IN3O2/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:  XOBXDOBWNGFNQJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.8161   -2.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312   -2.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325   -3.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451   -2.3996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601   -2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9568   -3.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6711   -4.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3858   -3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670   -2.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0942   -2.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1015   -4.0424    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311   -1.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238   -1.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655   -2.7378    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:

   

   ALA4085964

   ---

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: 329.10

Molecular Weight (Monoisotopic): 328.9661

AlogP: 2.23

#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: 12.53

CX Basic pKa: 1.84

CX LogP: 1.36

CX LogD: 1.36

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.86

Np Likeness Score: -1.61

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