Mrv1909 05251915472D          

 30 32  0  0  0  0            999 V2000
    0.3875    1.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549   -0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.0020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249   -1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799   -0.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -1.6695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659   -0.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153   -2.2507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603   -3.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278   -3.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952   -3.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6403   -2.2507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1252   -1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457   -1.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896   -0.8296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111    0.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957    1.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    0.5473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372   -0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    1.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742    1.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    2.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387    2.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103    3.5202    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    2.5417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318    2.8848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12015

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(SC(NC(=O)N2CCC[C@H]2C(N)=O)=N1)C1=CC(=NC=C1)C(C)(C)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1

> <INCHI_KEY>
STUWGJZDJHPWGZ-LBPRGKRZSA-N

> <FORMULA>
C19H22F3N5O2S

> <MOLECULAR_WEIGHT>
441.47

> <EXACT_MASS>
441.144630278

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.75314599063451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N1-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.8095628946666675

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.455118652030967

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.793255919169194

> <JCHEM_PKA_STRONGEST_BASIC>
2.8100842665906907

> <JCHEM_POLAR_SURFACE_AREA>
101.21000000000001

> <JCHEM_REFRACTIVITY>
105.84720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alpelisib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12015

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Alpelisib

> <SYNONYMS>
Alpelisib

> <PRODUCTS>
Piqray; Vijoice

$$$$