SID103905559

ID: ALA2004615

PubChem CID: 11299662

Max Phase: Preclinical

Molecular Formula: C10H11N5OS

Molecular Weight: 249.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSc1nn(-c2ccccn2)c(N)c1C(N)=O

Standard InChI:  InChI=1S/C10H11N5OS/c1-17-10-7(9(12)16)8(11)15(14-10)6-4-2-3-5-13-6/h2-5H,11H2,1H3,(H2,12,16)

Standard InChI Key:  VBUWAJWPXASNGM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.4248   -1.9986    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743   -0.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    1.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401   -1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 17  1  0
  2 12  2  0
  3  4  1  0
  3  9  1  0
  3 11  1  0
  4 10  2  0
  5  9  1  0
  6 11  1  0
  6 14  2  0
  7 12  1  0
  8  9  2  0
  8 10  1  0
  8 12  1  0
 11 13  2  0
 13 15  1  0
 14 16  1  0
 15 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2004615

   5-Amino-3-methylsulfanyl-1-pyridin-2-ylpyrazole-4-carboxamide

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: 249.30

Molecular Weight (Monoisotopic): 249.0684

AlogP: 0.67

#Rotatable Bonds: 3

Polar Surface Area: 99.82

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.56

CX Basic pKa: 1.35

CX LogP: 1.42

CX LogD: 1.42

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.78

Np Likeness Score: -1.97

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays