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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 20:39:27 UTC

Update Date

2021-09-24 20:39:27 UTC

HMDB ID

HMDB0304878

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Alpelisib

Description

Alpelisib belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Alpelisib.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05031420082D          

 31 33  0  0  1  0            999 V2000
   -7.7994    6.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6747    2.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2886    2.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173    4.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9671    4.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7517    4.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972    3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5255    3.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3144    5.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3540    4.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847    5.1660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3101    3.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5694    4.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847    5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2345    4.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368    4.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4817    2.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6532    1.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8247    0.9012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8462    1.5366    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4602    1.8797    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992    6.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9232    3.8741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894    5.4235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499    4.3840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522    4.6811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    6.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0083    5.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9019    4.1540    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496    5.5405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
 10  1  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 12 15  1  6  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 15  2  0  0  0  0
 24  7  1  0  0  0  0
 24 13  2  0  0  0  0
 25 10  1  0  0  0  0
 25 16  2  0  0  0  0
 26 16  1  4  0  0  0
 26 17  2  0  0  0  0
 27  8  1  0  0  0  0
 27 12  1  0  0  0  0
 27 17  1  0  0  0  0
 28 15  1  0  0  0  0
 29 17  1  0  0  0  0
 30 14  1  0  0  0  0
 30 16  1  0  0  0  0
 12 31  1  1  0  0  0
M  END

HMDB0304878
     RDKit          3D
Alpelisib
 52 54  0  0  0  0  0  0  0  0999 V2000
   -1.4496   -2.2634   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -1.2161   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -1.3303   -0.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146   -0.4233    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712   -0.3299    0.3470 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530   -0.6355    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131   -1.9000    1.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0584    0.2655    0.3386 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798    1.4683    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    2.3957    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6780    1.5070   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264    0.1391   -0.6915 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0138   -0.8955   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9330   -1.5841    0.6950 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0621   -1.1211   -1.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    0.6746    0.8409 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244   -0.1486    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620    0.3513    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    1.5048    1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571    2.0703    1.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369    1.5061    1.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697    0.3940    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1418   -0.1008   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5783    0.6605   -1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2258    0.1828    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241   -1.5528   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5239   -1.7756   -1.0909 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1270   -2.3588    0.5310 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3713   -1.9115   -1.6014 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200   -0.1538    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918   -1.8900   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0883   -2.7743   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -3.1137   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451   -2.3025    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372    1.2536    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906    1.9266    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114    3.0989   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502    2.9988    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.8981   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7735    1.3857   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106   -0.1440   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6822   -2.3207    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9468   -0.6787   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    1.9811    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903    2.9711    2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0194    1.6346   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4195    0.0770   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7849    0.7304   -2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2884    1.3030    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8018   -0.1503    1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1734   -0.2968    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780   -1.0065   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 13 15  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 22 30  2  0
 17  2  2  0
 30 18  1  0
 12  8  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  6
 14 42  1  0
 15 43  1  0
 19 44  1  0
 20 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 30 52  1  0
M  END


  Mrv0541 05031420082D          

 31 33  0  0  1  0            999 V2000
   -7.7994    6.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6747    2.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2886    2.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173    4.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9671    4.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7517    4.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972    3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5255    3.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3144    5.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3540    4.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847    5.1660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3101    3.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5694    4.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847    5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2345    4.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368    4.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4817    2.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6532    1.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8247    0.9012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8462    1.5366    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4602    1.8797    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992    6.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9232    3.8741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894    5.4235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499    4.3840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522    4.6811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    6.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0083    5.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9019    4.1540    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496    5.5405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
 10  1  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 12 15  1  6  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 15  2  0  0  0  0
 24  7  1  0  0  0  0
 24 13  2  0  0  0  0
 25 10  1  0  0  0  0
 25 16  2  0  0  0  0
 26 16  1  4  0  0  0
 26 17  2  0  0  0  0
 27  8  1  0  0  0  0
 27 12  1  0  0  0  0
 27 17  1  0  0  0  0
 28 15  1  0  0  0  0
 29 17  1  0  0  0  0
 30 14  1  0  0  0  0
 30 16  1  0  0  0  0
 12 31  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0304878

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(CCCN1C(O)=NC1=NC(C)=C(S1)C1=CC(=NC=C1)C(C)(C)C(F)(F)F)C(O)=N

> <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>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.84742938850863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <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-dicarboximidic acid

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
3.141258093452691

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.127033351209157

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.512207226747538

> <JCHEM_PKA_STRONGEST_BASIC>
7.034520793894445

> <JCHEM_POLAR_SURFACE_AREA>
105.69000000000001

> <JCHEM_REFRACTIVITY>
117.93690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.08e-03 g/l

> <JCHEM_TRADITIONAL_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-dicarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304878
     RDKit          3D
Alpelisib
 52 54  0  0  0  0  0  0  0  0999 V2000
   -1.4496   -2.2634   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -1.2161   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -1.3303   -0.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146   -0.4233    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712   -0.3299    0.3470 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530   -0.6355    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131   -1.9000    1.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0584    0.2655    0.3386 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798    1.4683    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    2.3957    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6780    1.5070   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264    0.1391   -0.6915 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0138   -0.8955   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9330   -1.5841    0.6950 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0621   -1.1211   -1.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    0.6746    0.8409 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244   -0.1486    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620    0.3513    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    1.5048    1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571    2.0703    1.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369    1.5061    1.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697    0.3940    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1418   -0.1008   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5783    0.6605   -1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2258    0.1828    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241   -1.5528   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5239   -1.7756   -1.0909 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1270   -2.3588    0.5310 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3713   -1.9115   -1.6014 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200   -0.1538    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918   -1.8900   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0883   -2.7743   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -3.1137   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451   -2.3025    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372    1.2536    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906    1.9266    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114    3.0989   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502    2.9988    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.8981   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7735    1.3857   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106   -0.1440   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6822   -2.3207    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9468   -0.6787   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    1.9811    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903    2.9711    2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0194    1.6346   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4195    0.0770   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7849    0.7304   -2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2884    1.3030    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8018   -0.1503    1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1734   -0.2968    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780   -1.0065   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 13 15  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 22 30  2  0
 17  2  2  0
 30 18  1  0
 12  8  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  6
 14 42  1  0
 15 43  1  0
 19 44  1  0
 20 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 30 52  1  0
M  END

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   31  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   18                                                            
CONECT    3   18                                                            
CONECT    4    5    8                                                       
CONECT    5    4   12                                                       
CONECT    6    7   11                                                       
CONECT    7    6   24                                                       
CONECT    8    4   27                                                       
CONECT    9   11   13                                                       
CONECT   10    1   14   25                                                  
CONECT   11    6    9   14                                                  
CONECT   12    5   15   27   31                                             
CONECT   13    9   18   24                                                  
CONECT   14   10   11   30                                                  
CONECT   15   12   23   28                                                  
CONECT   16   25   26   30                                                  
CONECT   17   26   27   29                                                  
CONECT   18    2    3   13   19                                             
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   15                                                            
CONECT   24    7   13                                                       
CONECT   25   10   16                                                       
CONECT   26   16   17                                                       
CONECT   27    8   12   17                                                  
CONECT   28   15                                                            
CONECT   29   17                                                            
CONECT   30   14   16                                                       
CONECT   31   12                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0304878
HETATM    1  C1  UNL     1      -1.450  -2.263  -0.995  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.557  -1.216  -0.333  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.733  -1.330  -0.338  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.515  -0.423   0.242  1.00  0.00           C  
HETATM    5  N2  UNL     1       2.871  -0.330   0.347  1.00  0.00           N  
HETATM    6  C4  UNL     1       3.953  -0.636   0.588  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.313  -1.900   1.142  1.00  0.00           O  
HETATM    8  N3  UNL     1       5.058   0.266   0.339  1.00  0.00           N  
HETATM    9  C5  UNL     1       5.280   1.468   1.125  1.00  0.00           C  
HETATM   10  C6  UNL     1       6.054   2.396   0.208  1.00  0.00           C  
HETATM   11  C7  UNL     1       6.678   1.507  -0.834  1.00  0.00           C  
HETATM   12  C8  UNL     1       6.026   0.139  -0.692  1.00  0.00           C  
HETATM   13  C9  UNL     1       7.014  -0.896  -0.384  1.00  0.00           C  
HETATM   14  N4  UNL     1       6.933  -1.584   0.695  1.00  0.00           N  
HETATM   15  O2  UNL     1       8.062  -1.121  -1.304  1.00  0.00           O  
HETATM   16  S1  UNL     1       0.295   0.675   0.841  1.00  0.00           S  
HETATM   17  C10 UNL     1      -1.124  -0.149   0.276  1.00  0.00           C  
HETATM   18  C11 UNL     1      -2.462   0.351   0.505  1.00  0.00           C  
HETATM   19  C12 UNL     1      -2.618   1.505   1.302  1.00  0.00           C  
HETATM   20  C13 UNL     1      -3.857   2.070   1.548  1.00  0.00           C  
HETATM   21  N5  UNL     1      -4.937   1.506   1.012  1.00  0.00           N  
HETATM   22  C14 UNL     1      -4.870   0.394   0.233  1.00  0.00           C  
HETATM   23  C15 UNL     1      -6.142  -0.101  -0.301  1.00  0.00           C  
HETATM   24  C16 UNL     1      -6.578   0.660  -1.555  1.00  0.00           C  
HETATM   25  C17 UNL     1      -7.226   0.183   0.769  1.00  0.00           C  
HETATM   26  C18 UNL     1      -6.224  -1.553  -0.595  1.00  0.00           C  
HETATM   27  F1  UNL     1      -7.524  -1.776  -1.091  1.00  0.00           F  
HETATM   28  F2  UNL     1      -6.127  -2.359   0.531  1.00  0.00           F  
HETATM   29  F3  UNL     1      -5.371  -1.911  -1.601  1.00  0.00           F  
HETATM   30  C19 UNL     1      -3.620  -0.154   0.003  1.00  0.00           C  
HETATM   31  H1  UNL     1      -1.892  -1.890  -1.916  1.00  0.00           H  
HETATM   32  H2  UNL     1      -2.088  -2.774  -0.278  1.00  0.00           H  
HETATM   33  H3  UNL     1      -0.787  -3.114  -1.368  1.00  0.00           H  
HETATM   34  H4  UNL     1       3.745  -2.302   1.884  1.00  0.00           H  
HETATM   35  H5  UNL     1       5.837   1.254   2.042  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.291   1.927   1.388  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.311   3.099  -0.250  1.00  0.00           H  
HETATM   38  H8  UNL     1       6.750   2.999   0.784  1.00  0.00           H  
HETATM   39  H9  UNL     1       6.527   1.898  -1.842  1.00  0.00           H  
HETATM   40  H10 UNL     1       7.773   1.386  -0.651  1.00  0.00           H  
HETATM   41  H11 UNL     1       5.511  -0.144  -1.656  1.00  0.00           H  
HETATM   42  H12 UNL     1       7.682  -2.321   0.871  1.00  0.00           H  
HETATM   43  H13 UNL     1       8.947  -0.679  -1.086  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.751   1.981   1.754  1.00  0.00           H  
HETATM   45  H15 UNL     1      -3.890   2.971   2.177  1.00  0.00           H  
HETATM   46  H16 UNL     1      -7.019   1.635  -1.273  1.00  0.00           H  
HETATM   47  H17 UNL     1      -7.420   0.077  -2.007  1.00  0.00           H  
HETATM   48  H18 UNL     1      -5.785   0.730  -2.304  1.00  0.00           H  
HETATM   49  H19 UNL     1      -7.288   1.303   0.835  1.00  0.00           H  
HETATM   50  H20 UNL     1      -6.802  -0.150   1.741  1.00  0.00           H  
HETATM   51  H21 UNL     1      -8.173  -0.297   0.520  1.00  0.00           H  
HETATM   52  H22 UNL     1      -3.578  -1.007  -0.607  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   17   17
CONECT    3    4    4
CONECT    4    5   16
CONECT    5    6    6
CONECT    6    7    8
CONECT    7   34
CONECT    8    9   12
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   41
CONECT   13   14   14   15
CONECT   14   42
CONECT   15   43
CONECT   16   17
CONECT   17   18
CONECT   18   19   19   30
CONECT   19   20   44
CONECT   20   21   21   45
CONECT   21   22
CONECT   22   23   30   30
CONECT   23   24   25   26
CONECT   24   46   47   48
CONECT   25   49   50   51
CONECT   26   27   28   29
CONECT   30   52
END

HMDB0304878
     RDKit          3D
Alpelisib
 52 54  0  0  0  0  0  0  0  0999 V2000
   -1.4496   -2.2634   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -1.2161   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -1.3303   -0.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146   -0.4233    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712   -0.3299    0.3470 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530   -0.6355    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131   -1.9000    1.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0584    0.2655    0.3386 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798    1.4683    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    2.3957    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6780    1.5070   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264    0.1391   -0.6915 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0138   -0.8955   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9330   -1.5841    0.6950 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0621   -1.1211   -1.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    0.6746    0.8409 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244   -0.1486    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620    0.3513    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    1.5048    1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571    2.0703    1.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369    1.5061    1.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697    0.3940    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1418   -0.1008   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5783    0.6605   -1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2258    0.1828    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241   -1.5528   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5239   -1.7756   -1.0909 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1270   -2.3588    0.5310 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3713   -1.9115   -1.6014 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200   -0.1538    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918   -1.8900   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0883   -2.7743   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -3.1137   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451   -2.3025    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372    1.2536    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906    1.9266    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114    3.0989   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502    2.9988    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.8981   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7735    1.3857   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106   -0.1440   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6822   -2.3207    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9468   -0.6787   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    1.9811    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903    2.9711    2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0194    1.6346   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4195    0.0770   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7849    0.7304   -2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2884    1.3030    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8018   -0.1503    1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1734   -0.2968    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780   -1.0065   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 13 15  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 22 30  2  0
 17  2  2  0
 30 18  1  0
 12  8  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  6
 14 42  1  0
 15 43  1  0
 19 44  1  0
 20 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 30 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
BYL-719NVP-byl719	ChEMBL
NVP-BYL719	MeSH
(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-dicarboximidate	Generator

Chemical Formula

C₁₉H₂₂F₃N₅O₂S

Average Molecular Weight

441.47

Monoisotopic Molecular Weight

441.144630278

IUPAC Name

(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-dicarboximidic acid

Traditional Name

(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-dicarboximidic acid

CAS Registry Number

Not Available

SMILES

[H][C@]1(CCCN1C(O)=NC1=NC(C)=C(S1)C1=CC(=NC=C1)C(C)(C)C(F)(F)F)C(O)=N

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

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Proline and derivatives

Alternative Parents

Substituents

Proline or derivatives
Alpha-amino acid amide
2,4,5-trisubstituted 1,3-thiazole
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Pyrrolidine-1-carboxamide
Pyridine
Azole
Heteroaromatic compound
Pyrrolidine
Thiazole
Carboxamide group
Carbonic acid derivative
Primary carboxylic acid amide
Urea
Azacycle
Organoheterocyclic compound
Organic oxide
Alkyl halide
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl fluoride
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.78	ALOGPS
logP	3.14	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.51	ChemAxon
pKa (Strongest Basic)	7.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	117.94 m³·mol⁻¹	ChemAxon
Polarizability	42.85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	198.519	32859911
AllCCS	[M+H-H2O]+	196.272	32859911
AllCCS	[M+Na]+	201.169	32859911
AllCCS	[M+NH4]+	200.58	32859911
AllCCS	[M-H]-	198.509	32859911
AllCCS	[M+Na-2H]-	198.686	32859911
AllCCS	[M+HCOO]-	199.031	32859911
DeepCCS	[M+H]+	193.965	30932474
DeepCCS	[M-H]-	191.607	30932474
DeepCCS	[M-2H]-	224.931	30932474
DeepCCS	[M+Na]+	200.155	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alpelisib,3TMS,isomer #1	CC1=C(C2=CC=NC(C(C)(C)C(F)(F)F)=C2)SC(N=C(O[Si](C)(C)C)N2CCC[C@H]2C(=N[Si](C)(C)C)O[Si](C)(C)C)=N1	3133.5	Semi standard non polar	33892256
Alpelisib,3TMS,isomer #1	CC1=C(C2=CC=NC(C(C)(C)C(F)(F)F)=C2)SC(N=C(O[Si](C)(C)C)N2CCC[C@H]2C(=N[Si](C)(C)C)O[Si](C)(C)C)=N1	2705.4	Standard non polar	33892256
Alpelisib,3TMS,isomer #1	CC1=C(C2=CC=NC(C(C)(C)C(F)(F)F)=C2)SC(N=C(O[Si](C)(C)C)N2CCC[C@H]2C(=N[Si](C)(C)C)O[Si](C)(C)C)=N1	3649.7	Standard polar	33892256
Alpelisib,3TBDMS,isomer #1	CC1=C(C2=CC=NC(C(C)(C)C(F)(F)F)=C2)SC(N=C(O[Si](C)(C)C(C)(C)C)N2CCC[C@H]2C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=N1	3679.6	Semi standard non polar	33892256
Alpelisib,3TBDMS,isomer #1	CC1=C(C2=CC=NC(C(C)(C)C(F)(F)F)=C2)SC(N=C(O[Si](C)(C)C(C)(C)C)N2CCC[C@H]2C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=N1	3183.5	Standard non polar	33892256
Alpelisib,3TBDMS,isomer #1	CC1=C(C2=CC=NC(C(C)(C)C(F)(F)F)=C2)SC(N=C(O[Si](C)(C)C(C)(C)C)N2CCC[C@H]2C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=N1	3784.0	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpelisib 10V, Positive-QTOF	splash10-0006-0201900000-3ba38041d89d58e8e3ea	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpelisib 20V, Positive-QTOF	splash10-00tb-9515400000-b5ce469d05341ac9a656	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpelisib 40V, Positive-QTOF	splash10-014l-9210000000-52cf00cddaeb2e2d5ae3	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpelisib 10V, Negative-QTOF	splash10-0006-0213900000-fab0187d73e75cd7a7e0	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpelisib 20V, Negative-QTOF	splash10-0h4p-4529400000-b7796690ee7398d12382	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpelisib 40V, Negative-QTOF	splash10-0006-9521000000-0675fc1e482e559502e2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpelisib 10V, Positive-QTOF	splash10-0006-0002900000-fb6c3163f1358d5eea15	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpelisib 20V, Positive-QTOF	splash10-0udi-1009400000-e7af373137add0d56e35	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpelisib 40V, Positive-QTOF	splash10-052b-7039000000-00ff633c4f392c4931df	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpelisib 10V, Negative-QTOF	splash10-0fbc-0109500000-1ac3f83176b0ed041bed	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpelisib 20V, Negative-QTOF	splash10-0006-3129500000-7e8156a03fb4d90df880	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpelisib 40V, Negative-QTOF	splash10-0006-9081000000-5ca2c9475686ff806d7f	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12015

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28424123

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Alpelisib (HMDB0304878)

MOL for HMDB0304878 (Alpelisib)

3D MOL for HMDB0304878 (Alpelisib)

3D SDF for HMDB0304878 (Alpelisib)

3D-SDF for HMDB0304878 (Alpelisib)

PDB for HMDB0304878 (Alpelisib)

3D PDB for HMDB0304878 (Alpelisib)

SMILES for HMDB0304878 (Alpelisib)

INCHI for HMDB0304878 (Alpelisib)

Structure for HMDB0304878 (Alpelisib)

3D Structure for HMDB0304878 (Alpelisib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra