SID14740862

ID: ALA1602852

PubChem CID: 750991

Max Phase: Preclinical

Molecular Formula: C17H13ClN4O2

Molecular Weight: 340.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1nc(COc2ccccc2Cl)oc1NCc1cccnc1

Standard InChI:  InChI=1S/C17H13ClN4O2/c18-13-5-1-2-6-15(13)23-11-16-22-14(8-19)17(24-16)21-10-12-4-3-7-20-9-12/h1-7,9,21H,10-11H2

Standard InChI Key:  NMRIJSJFWARSAW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.9293   -0.5629    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8816   -3.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533   -3.1103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115   -4.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -5.2298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -7.4046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -3.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984   -3.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -1.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -4.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148   -0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760   -5.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -5.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148    0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141    0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   -6.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   -5.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -6.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307   -7.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  2  8  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4  9  1  0
  4 10  2  0
  5  8  1  0
  5 15  1  0
  6 13  3  0
  7 20  2  0
  7 24  1  0
  8  9  2  0
  9 13  1  0
 10 11  1  0
 12 14  1  0
 12 17  2  0
 14 18  2  0
 15 16  1  0
 16 20  1  0
 16 21  2  0
 17 19  1  0
 18 22  1  0
 19 22  2  0
 21 23  1  0
 23 24  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1602852

   2-(2-Chloro-phenoxymethyl)-5-[(pyridin-3-ylmethyl)-amino]-oxazole-4-carbonitrile

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: 340.77

Molecular Weight (Monoisotopic): 340.0727

AlogP: 3.79

#Rotatable Bonds: 6

Polar Surface Area: 83.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.77

CX Basic pKa: 4.82

CX LogP: 2.47

CX LogD: 2.47

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -2.14

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays