SID17407045

ID: ALA1446078

PubChem CID: 1234247

Max Phase: Preclinical

Molecular Formula: C13H12N4S

Molecular Weight: 256.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nnc(S)c2nn(-c3ccccc3)c(C)c12

Standard InChI:  InChI=1S/C13H12N4S/c1-8-11-9(2)17(10-6-4-3-5-7-10)16-12(11)13(18)15-14-8/h3-7H,1-2H3,(H,15,18)

Standard InChI Key:  NISDHZGGBVRCCW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.6109   -1.8158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -0.1658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118   -0.8332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253    0.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253   -0.5783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964   -0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109   -0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981   -0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    1.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6106   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6106    0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481   -0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  2  3  1  0
  2  8  1  0
  2 11  1  0
  3  7  2  0
  4  5  1  0
  4  9  2  0
  5 10  2  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  7 10  1  0
  8 12  1  0
  9 15  1  0
 11 13  2  0
 11 14  1  0
 13 16  1  0
 14 17  2  0
 16 18  2  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1446078

   3,4-dimethyl-2-phenyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazine-7-thione

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: 256.33

Molecular Weight (Monoisotopic): 256.0783

AlogP: 2.72

#Rotatable Bonds: 1

Polar Surface Area: 43.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.79

CX Basic pKa: 0.47

CX LogP: 2.26

CX LogD: 2.11

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.68

Np Likeness Score: -1.84

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays