Ketcher 11211910582D 1   1.00000     0.00000     0

 24 28  0     0  0            999 V2000
    8.8464   -6.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9803   -6.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9803   -7.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8464   -8.2484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7123   -7.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7123   -6.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2511   -7.2484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8464   -5.2484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9223   -9.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3036   -9.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8596  -10.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8219  -10.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5540   -3.7809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2495   -4.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8994   -5.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2039   -4.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5311   -3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0270   -2.6999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1154   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0062   -2.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  1  6  1  0     0  0
  7  6  1  0     0  0
  6  5  2  0     0  0
  5  8  1  0     0  0
  8  9  1  0     0  0
  7  9  2  0     0  0
  1 10  1  0     0  0
  8 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 11 15  1  0     0  0
  7 18  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 16 21  1  0     0  0
 22 21  1  0     0  0
 20 21  2  0     0  0
 20 23  1  0     0  0
 23 24  2  0     0  0
 22 24  1  0     0  0
M  END
> <ID>
CHEBI:50915

> <NAME>
PP121

> <DEFINITION>
A pyrazolopyrimidine that is 1H-pyrazolo[3,4-d]pyrimidine which is substituted by a cyclopentyl, 1H-pyrrolo[2,3-b]pyridin-5-yl, and amino groups at positions 1, 3 and 4, respectively. It is a dual inhibitor of tyrosine and phosphoinositide kinases and exhibits anti-cancer properties.

> <STAR>
3

> <SYNONYM>
PP-121

> <IUPAC_NAME>
1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <FORMULA>
C17H17N7

> <MASS>
319.372

> <MONOISOTOPIC_MASS>
319.15454

> <CHARGE>
0

> <SMILES>
C1(=NC=NC2=C1C(=NN2C3CCCC3)C=4C=NC=5NC=CC5C4)N

> <INCHI>
InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)

> <INCHIKEY>
NVRXTLZYXZNATH-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
1092788-83-4

> <CHEMIDPLUS>
1092788-83-4

> <DRUGBANK_ACCESSION>
DB08052

> <PDBECHEM_ACCESSION>
KS1

> <PUBMED_CITATION>
18849971; 23596204; 24867098; 26056008; 26235881; 26514495; 27135311; 27886301; 31562255

$$$$