Mrv1652310201622472D          

 35 39  0  0  1  0            999 V2000
    0.2758    1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729    2.4407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250    3.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    4.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444    3.5968    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    2.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    1.4846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938    1.9262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488    1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488   -0.1933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180   -0.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030    0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180    1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405   -0.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405    1.1886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3655    1.1886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7780    0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3655   -0.2404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6980   -0.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7780   -0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7780    1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3655    2.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7780    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6030    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    2.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6030    1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550   -1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253   -0.7518    0.0000 C   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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 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>
DB11775

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C[C@@H](NC(=O)N1CC2=C(NN=C2NC2=C3SC=CC3=NC(C)=N2)C1(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N8OS/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)/t19-/m1/s1

> <INCHI_KEY>
AYCPARAPKDAOEN-LJQANCHMSA-N

> <FORMULA>
C25H30N8OS

> <MOLECULAR_WEIGHT>
490.63

> <EXACT_MASS>
490.226328792

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
53.894175572354335

> <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)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.856673326000001

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.407510614503963

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.357797981455859

> <JCHEM_PKA_STRONGEST_BASIC>
8.10337736239086

> <JCHEM_POLAR_SURFACE_AREA>
102.07000000000001

> <JCHEM_REFRACTIVITY>
139.29369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.32e-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)-1H,4H-pyrrolo[3,4-c]pyrazole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11775

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-03758309

> <SALTS>
Pf 03758309 Hydrochloride

$$$$