SID14730939

ID: ALA1332955

PubChem CID: 890456

Max Phase: Preclinical

Molecular Formula: C11H8N6O3S

Molecular Weight: 304.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nc([N+](=O)[O-])nc1Sc1nnc(-c2ccccc2)o1

Standard InChI:  InChI=1S/C11H8N6O3S/c1-16-10(12-9(15-16)17(18)19)21-11-14-13-8(20-11)7-5-3-2-4-6-7/h2-6H,1H3

Standard InChI Key:  DKEDPTHWDLKTQQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.0681   -2.7063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -1.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -5.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896   -4.4520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -4.1744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -3.6315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   -4.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -2.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033   -1.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -4.8645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -4.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832   -2.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656   -4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852    0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852    1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 13  1  0
  2 13  1  0
  2 14  1  0
  3 10  1  0
  4 10  2  0
  5  7  1  0
  5 11  1  0
  5 16  1  0
  6 11  2  0
  6 12  1  0
  7 12  2  0
  8  9  1  0
  8 13  2  0
  9 14  2  0
 10 12  1  0
 14 15  1  0
 15 17  2  0
 15 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
M  CHG  2   3  -1  10   1
M  END

Alternative Forms

1. Parent:

   

   ALA1332955

   2-[(2-Methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-5-phenyl-1,3,4-oxadiazole

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: 304.29

Molecular Weight (Monoisotopic): 304.0379

AlogP: 1.92

#Rotatable Bonds: 4

Polar Surface Area: 112.77

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.90

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.53

Np Likeness Score: -2.09

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays