SID57263504

ID: ALA1602118

PubChem CID: 7893131

Max Phase: Preclinical

Molecular Formula: C18H18N4O4S

Molecular Weight: 386.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1nc(-c2ccccc2)no1

Standard InChI:  InChI=1S/C18H18N4O4S/c23-17-9-8-15(27(24,25)22-10-4-5-11-22)12-21(17)13-16-19-18(20-26-16)14-6-2-1-3-7-14/h1-3,6-9,12H,4-5,10-11,13H2

Standard InChI Key:  KVVQIXUXDYJYKY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -0.2182    1.3010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    1.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    1.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797   -2.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182   -1.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    2.1260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327   -0.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -2.4839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -3.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182   -1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -1.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857    2.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492    2.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446   -3.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307    3.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943    3.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -4.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651   -3.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -5.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500   -4.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144   -5.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  6  1  0
  1 10  1  0
  4  9  1  0
  4 14  1  0
  5 12  2  0
  6 18  1  0
  6 19  1  0
  7 11  1  0
  7 12  1  0
  7 15  1  0
  8 14  2  0
  8 17  1  0
  9 17  2  0
 10 11  2  0
 10 13  1  0
 12 16  1  0
 13 16  2  0
 14 15  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  2  0
 20 24  1  0
 21 22  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1602118

   1-[(3-Phenyl-1,2,4-oxadiazol-5-yl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-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: 386.43

Molecular Weight (Monoisotopic): 386.1049

AlogP: 1.73

#Rotatable Bonds: 5

Polar Surface Area: 98.30

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.03

CX LogD: 2.03

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -2.40

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays