SID49715321

ID: ALA1604595

PubChem CID: 20876732

Max Phase: Preclinical

Molecular Formula: C17H19ClN2O5S

Molecular Weight: 398.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)N1CCOCC1

Standard InChI:  InChI=1S/C17H19ClN2O5S/c1-12-15(19-17(25-12)13-4-2-3-5-14(13)18)10-26(22,23)11-16(21)20-6-8-24-9-7-20/h2-5H,6-11H2,1H3

Standard InChI Key:  LJRLXONHMXUQSU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.0403   -3.5427    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6642   -1.9303    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -2.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767   -1.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517   -2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931   -1.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2365   -3.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816   -1.5947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -2.3428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352   -1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295   -2.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490   -2.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091   -2.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497   -1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -2.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3787   -2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931   -1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -1.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621   -3.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -2.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470   -1.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -1.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -3.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5221   -1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5221   -3.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2365   -2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0
  2  4  2  0
  2  5  2  0
  2 14  1  0
  2 16  1  0
  3 11  1  0
  3 12  1  0
  6 17  2  0
  7 25  1  0
  7 26  1  0
  8 10  1  0
  8 11  2  0
  9 17  1  0
  9 23  1  0
  9 24  1  0
 10 12  2  0
 10 14  1  0
 11 13  1  0
 12 19  1  0
 13 15  1  0
 13 18  2  0
 15 20  2  0
 16 17  1  0
 18 21  1  0
 20 22  1  0
 21 22  2  0
 23 25  1  0
 24 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604595

   2-{[2-(2-Chlorophenyl)-5-methyl-1,3-oxazol-4-YL]methanesulfonyl}-1-(morpholin-4-YL)ethan-1-one

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: 398.87

Molecular Weight (Monoisotopic): 398.0703

AlogP: 2.08

#Rotatable Bonds: 5

Polar Surface Area: 89.71

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.48

CX Basic pKa: 0.28

CX LogP: 1.09

CX LogD: 1.05

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: -2.14

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays