SID14725982

ID: ALA1794249

PubChem CID: 2962006

Max Phase: Preclinical

Molecular Formula: C13H12N4OS

Molecular Weight: 272.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1n[nH]c2c1C(c1ccsc1)C(C#N)=C(N)O2

Standard InChI:  InChI=1S/C13H12N4OS/c1-2-9-11-10(7-3-4-19-6-7)8(5-14)12(15)18-13(11)17-16-9/h3-4,6,10H,2,15H2,1H3,(H,16,17)

Standard InChI Key:  QKCKCQDAMDBKOO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.3155    1.2314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970   -2.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961   -2.3556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810   -1.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -2.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464   -0.4507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   -1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970   -0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   -2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175   -1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961   -1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970   -0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175   -2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705    0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644    0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0
  1 18  1  0
  2  9  1  0
  2 13  1  0
  3  4  1  0
  3  9  1  0
  4 11  2  0
  5 13  1  0
  6 14  3  0
  7  8  1  0
  7  9  2  0
  7 11  1  0
  8 10  1  0
  8 12  1  0
 10 13  2  0
 10 14  1  0
 11 17  1  0
 12 15  2  0
 12 16  1  0
 16 18  2  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1794249

   6-Amino-3-ethyl-4-thiophen-3-yl-2,4-dihydro-pyrano[2,3-c]pyrazole-5-carbonitrile

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: 272.33

Molecular Weight (Monoisotopic): 272.0732

AlogP: 2.25

#Rotatable Bonds: 2

Polar Surface Area: 87.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.07

CX Basic pKa: 3.09

CX LogP: 2.04

CX LogD: 1.96

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.88

Np Likeness Score: -2.43

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays