SID103905417

ID: ALA1965838

Cas Number: 62032-91-1

PubChem CID: 733193

Max Phase: Preclinical

Molecular Formula: C5H6N4S

Molecular Weight: 154.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1csc2nc(N)nn12

Standard InChI:  InChI=1S/C5H6N4S/c1-3-2-10-5-7-4(6)8-9(3)5/h2H,1H3,(H2,6,8)

Standard InChI Key:  CQMXVRSRZTVQPU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.7846   -0.2549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  9  1  0
  2  3  1  0
  2  6  1  0
  2  7  1  0
  3  8  2  0
  4  6  2  0
  4  8  1  0
  5  8  1  0
  7  9  2  0
  7 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1965838

   Thiazolo[3,2-b][1,2,4]triazol-2-amine, 6-methyl-

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: 154.20

Molecular Weight (Monoisotopic): 154.0313

AlogP: 0.68

#Rotatable Bonds: ┄

Polar Surface Area: 56.21

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.20

CX LogP: 1.25

CX LogD: 1.25

Aromatic Rings: 2

Heavy Atoms: 10

QED Weighted: 0.61

Np Likeness Score: -2.69

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays