Mrv1652301121721412D          

 36 39  0  0  1  0            999 V2000
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   -3.8695    0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1245    1.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587    2.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530    2.2490    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655    1.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625    0.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035    0.5783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   -0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   -1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486   -1.5412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335   -0.8737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056   -0.8737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -0.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -1.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -0.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681   -0.1593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0806   -0.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681   -1.5882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   -2.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806   -2.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806    0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681    1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181    1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056    0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424   -2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279   -2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3216    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  2 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002070

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(C)C[C@@H](NC(=O)N1CC2=C(NC3=C4SC=CC4=NC(C)=N3)NN=C2C1(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N8OS.ClH/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16;/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31);1H/t19-;/m1./s1

> <INCHI_KEY>
DZSGSCZKFHGJNK-FSRHSHDFSA-N

> <FORMULA>
C25H31ClN8OS

> <MOLECULAR_WEIGHT>
527.09

> <EXACT_MASS>
526.2030065

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
53.91857078826812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)-2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide hydrochloride

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.716760015000001

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.543440136087394

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.34781297362139

> <JCHEM_PKA_STRONGEST_BASIC>
8.108649934210217

> <JCHEM_POLAR_SURFACE_AREA>
102.07000000000001

> <JCHEM_REFRACTIVITY>
137.98399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)-2H,4H-pyrrolo[3,4-c]pyrazole-5-carboxamide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002070

> <NAME>
Pf 03758309 Hydrochloride

> <DRUG_DRUGBANK_ID>
DB11775

> <DRUG_NAME>
PF-03758309

> <CAS_NUMBER>
1279034-84-2

> <UNII>
BS52H27235

$$$$