SID14741025

ID: ALA1518736

Cas Number: 579443-35-9

PubChem CID: 938306

Max Phase: Preclinical

Molecular Formula: C14H13N5S

Molecular Weight: 283.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(SCc2ccccc2)nnc1-c1cnccn1

Standard InChI:  InChI=1S/C14H13N5S/c1-19-13(12-9-15-7-8-16-12)17-18-14(19)20-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3

Standard InChI Key:  VKOZADBLJUHVMV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.1480   -2.2388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001   -2.0088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126   -3.2784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876   -3.2784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652   -2.7908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083   -1.1769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   -2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521   -2.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001   -1.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349   -2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -2.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4499   -2.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214   -1.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628   -3.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212   -1.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474   -2.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -1.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8189   -2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 12  1  0
  2  7  1  0
  2  8  1  0
  2 11  1  0
  3  4  1  0
  3  7  2  0
  4  8  2  0
  5  9  1  0
  5 14  2  0
  6 10  1  0
  6 15  2  0
  7  9  1  0
  9 10  2  0
 12 13  1  0
 13 16  2  0
 13 17  1  0
 14 15  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1518736

   2-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]pyrazine

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: 283.36

Molecular Weight (Monoisotopic): 283.0892

AlogP: 2.56

#Rotatable Bonds: 4

Polar Surface Area: 56.49

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.56

CX LogP: 2.03

CX LogD: 2.03

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.69

Np Likeness Score: -2.39

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays