5-benzyl-6-thioxo-6,7-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one

ID: ALA2252293

PubChem CID: 135420492

Max Phase: Preclinical

Molecular Formula: C12H10N4OS

Molecular Weight: 258.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2cn[nH]c2[nH]c(=S)n1Cc1ccccc1

Standard InChI:  InChI=1S/C12H10N4OS/c17-11-9-6-13-15-10(9)14-12(18)16(11)7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,13,14,15,18)

Standard InChI Key:  AGXOVDKZBSUHJR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   29.0847  -23.2657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1126  -21.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6118  -22.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8953  -22.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8736  -23.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5745  -23.4535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.3015  -23.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3230  -22.2352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6177  -21.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0071  -23.4952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.6383  -20.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0492  -21.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0703  -21.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7951  -20.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8165  -19.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1124  -19.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3853  -19.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3674  -20.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  4  2  1  0
  2  3  2  0
  3  1  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
  9 11  2  0
 13 12  1  0
  8 12  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252293

   ---

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: 258.31

Molecular Weight (Monoisotopic): 258.0575

AlogP: 1.83

#Rotatable Bonds: 2

Polar Surface Area: 66.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.19

CX Basic pKa: ┄

CX LogP: 2.63

CX LogD: 2.35

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.69

Np Likeness Score: -1.73

References

1. Vicentini CB, Romagnoli C, Andreotti E, Andreotti E, Mares D..  (2007)  Synthetic pyrazole derivatives as growth inhibitors of some phytopathogenic fungi.,  55  (25): [PMID:18001038] [10.1021/jf072077d]

Source

Source(1):

• Scientific Literature