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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:37:35 UTC

Update Date

2021-09-26 22:52:14 UTC

HMDB ID

HMDB0244472

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sapanisertib

Description

Sapanisertib, also known as TAK-228, belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Based on a literature review a significant number of articles have been published on Sapanisertib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sapanisertib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sapanisertib is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0244472
     RDKit          3D
Sapanisertib
 38 41  0  0  0  0  0  0  0  0999 V2000
   -3.9294   -2.1426    1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -0.9697    1.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266    0.1070    2.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -0.4289    0.8412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998   -0.3323    1.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086    0.2203    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    0.4580    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705    1.6887   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389    1.8099   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586    0.7196   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    0.5742   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -0.6463    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9531   -1.1640    0.4042 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   -1.3425    0.4667 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339   -0.5158    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656   -0.6229    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    0.4931   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    1.0350   -2.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568    1.4471   -2.7175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384    1.1404   -2.8897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386    0.7436   -2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046    0.2156   -1.1812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    0.0717   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199   -1.8009    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1714   -2.7557    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -2.7563    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   -1.3515    2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2554   -0.3526    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806    0.9717    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165    0.3847    3.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    2.5557   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785    2.7738   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5544   -0.8521    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913   -1.8452   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -1.6011    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648    2.4671   -2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    0.7706   -3.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502    0.8323   -3.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  4  1  0
 16  7  1  0
 23 17  1  0
 15 10  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  8 31  1  0
  9 32  1  0
 13 33  1  0
 13 34  1  0
 16 35  1  0
 19 36  1  0
 19 37  1  0
 21 38  1  0
M  END


  Mrv1652310201622522D          

 23 26  0  0  0  0            999 V2000
    6.6779    3.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929    2.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285    1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    2.6255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    2.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010    3.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559    4.5661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629    4.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149    4.1246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    3.6100    0.0000 N   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
  6 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
  5 22  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244472

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)N1N=C(C2=C(N)N=CN=C12)C1=CC=C2OC(N)=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)

> <INCHI_KEY>
GYLDXIAOMVERTK-UHFFFAOYSA-N

> <FORMULA>
C15H15N7O

> <MOLECULAR_WEIGHT>
309.333

> <EXACT_MASS>
309.133808131

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.67471380118967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.6378693336666665

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.698540162767888

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.85702310505393

> <JCHEM_PKA_STRONGEST_BASIC>
4.069103206327577

> <JCHEM_POLAR_SURFACE_AREA>
121.67

> <JCHEM_REFRACTIVITY>
97.6903

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{4-amino-1-isopropylpyrazolo[3,4-d]pyrimidin-3-yl}-1,3-benzoxazol-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244472
     RDKit          3D
Sapanisertib
 38 41  0  0  0  0  0  0  0  0999 V2000
   -3.9294   -2.1426    1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -0.9697    1.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266    0.1070    2.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -0.4289    0.8412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998   -0.3323    1.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086    0.2203    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    0.4580    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705    1.6887   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389    1.8099   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586    0.7196   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    0.5742   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -0.6463    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9531   -1.1640    0.4042 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   -1.3425    0.4667 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339   -0.5158    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656   -0.6229    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    0.4931   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    1.0350   -2.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568    1.4471   -2.7175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384    1.1404   -2.8897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386    0.7436   -2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046    0.2156   -1.1812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    0.0717   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199   -1.8009    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1714   -2.7557    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -2.7563    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   -1.3515    2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2554   -0.3526    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806    0.9717    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165    0.3847    3.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    2.5557   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785    2.7738   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5544   -0.8521    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913   -1.8452   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -1.6011    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648    2.4671   -2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    0.7706   -3.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502    0.8323   -3.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  4  1  0
 16  7  1  0
 23 17  1  0
 15 10  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  8 31  1  0
  9 32  1  0
 13 33  1  0
 13 34  1  0
 16 35  1  0
 19 36  1  0
 19 37  1  0
 21 38  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0      12.465   5.986   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.560   4.740   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.187   3.333   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      10.029   4.901   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       9.259   6.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.752   5.914   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       8.998   3.756   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -0.320   2.843   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       6.722   7.059   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       7.198   8.523   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       8.704   8.844   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       9.734   7.699   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       5.215   6.739   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6   22                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    4                                                       
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16                                                            
CONECT   19    6   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    5                                                       
CONECT   23   19                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0244472
HETATM    1  C1  UNL     1      -3.929  -2.143   1.018  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.240  -0.970   1.698  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.227   0.107   2.026  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.183  -0.429   0.841  1.00  0.00           N  
HETATM    5  N2  UNL     1      -0.900  -0.332   1.121  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.209   0.220   0.093  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.240   0.458   0.056  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.770   1.689  -0.244  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.139   1.810  -0.285  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.959   0.720  -0.028  1.00  0.00           C  
HETATM   11  O1  UNL     1       5.269   0.574  -0.003  1.00  0.00           O  
HETATM   12  C9  UNL     1       5.637  -0.646   0.289  1.00  0.00           C  
HETATM   13  N3  UNL     1       6.953  -1.164   0.404  1.00  0.00           N  
HETATM   14  N4  UNL     1       4.475  -1.342   0.467  1.00  0.00           N  
HETATM   15  C10 UNL     1       3.434  -0.516   0.275  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.066  -0.623   0.311  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.107   0.493  -0.908  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.004   1.035  -2.173  1.00  0.00           C  
HETATM   19  N5  UNL     1       0.257   1.447  -2.717  1.00  0.00           N  
HETATM   20  N6  UNL     1      -2.138   1.140  -2.890  1.00  0.00           N  
HETATM   21  C14 UNL     1      -3.339   0.744  -2.424  1.00  0.00           C  
HETATM   22  N7  UNL     1      -3.405   0.216  -1.181  1.00  0.00           N  
HETATM   23  C15 UNL     1      -2.332   0.072  -0.398  1.00  0.00           C  
HETATM   24  H1  UNL     1      -4.720  -1.801   0.330  1.00  0.00           H  
HETATM   25  H2  UNL     1      -3.171  -2.756   0.483  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.365  -2.756   1.833  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.768  -1.352   2.604  1.00  0.00           H  
HETATM   28  H5  UNL     1      -5.255  -0.353   1.965  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.181   0.972   1.356  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.116   0.385   3.106  1.00  0.00           H  
HETATM   31  H8  UNL     1       1.116   2.556  -0.427  1.00  0.00           H  
HETATM   32  H9  UNL     1       3.579   2.774  -0.521  1.00  0.00           H  
HETATM   33  H10 UNL     1       7.554  -0.852   1.176  1.00  0.00           H  
HETATM   34  H11 UNL     1       7.291  -1.845  -0.286  1.00  0.00           H  
HETATM   35  H12 UNL     1       1.642  -1.601   0.551  1.00  0.00           H  
HETATM   36  H13 UNL     1       0.465   2.467  -2.831  1.00  0.00           H  
HETATM   37  H14 UNL     1       0.994   0.771  -3.013  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.250   0.832  -3.008  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4   27
CONECT    3   28   29   30
CONECT    4    5   23
CONECT    5    6    6
CONECT    6    7   17
CONECT    7    8    8   16
CONECT    8    9   31
CONECT    9   10   10   32
CONECT   10   11   15
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   33   34
CONECT   14   15
CONECT   15   16   16
CONECT   16   35
CONECT   17   18   18   23
CONECT   18   19   20
CONECT   19   36   37
CONECT   20   21   21
CONECT   21   22   38
CONECT   22   23   23
END

HMDB0244472
     RDKit          3D
Sapanisertib
 38 41  0  0  0  0  0  0  0  0999 V2000
   -3.9294   -2.1426    1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -0.9697    1.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266    0.1070    2.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -0.4289    0.8412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998   -0.3323    1.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086    0.2203    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    0.4580    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705    1.6887   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389    1.8099   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586    0.7196   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    0.5742   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -0.6463    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9531   -1.1640    0.4042 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   -1.3425    0.4667 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339   -0.5158    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656   -0.6229    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    0.4931   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    1.0350   -2.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568    1.4471   -2.7175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384    1.1404   -2.8897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386    0.7436   -2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046    0.2156   -1.1812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    0.0717   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199   -1.8009    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1714   -2.7557    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -2.7563    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   -1.3515    2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2554   -0.3526    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806    0.9717    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165    0.3847    3.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    2.5557   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785    2.7738   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5544   -0.8521    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913   -1.8452   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -1.6011    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648    2.4671   -2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    0.7706   -3.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502    0.8323   -3.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  4  1  0
 16  7  1  0
 23 17  1  0
 15 10  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  8 31  1  0
  9 32  1  0
 13 33  1  0
 13 34  1  0
 16 35  1  0
 19 36  1  0
 19 37  1  0
 21 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
TAK-228	HMDB

Chemical Formula

C₁₅H₁₅N₇O

Average Molecular Weight

309.333

Monoisotopic Molecular Weight

309.133808131

IUPAC Name

5-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine

Traditional Name

5-{4-amino-1-isopropylpyrazolo[3,4-d]pyrimidin-3-yl}-1,3-benzoxazol-2-amine

CAS Registry Number

Not Available

SMILES

CC(C)N1N=C(C2=C(N)N=CN=C12)C1=CC=C2OC(N)=NC2=C1

InChI Identifier

InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)

InChI Key

GYLDXIAOMVERTK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazoles

Sub Class

Not Available

Direct Parent

Benzoxazoles

Alternative Parents

Substituents

Benzoxazole
Pyrazolopyrimidine
Pyrazolo[3,4-d]pyrimidine
Aminopyrimidine
Pyrimidine
Benzenoid
Imidolactam
Azole
Oxazole
Pyrazole
Heteroaromatic compound
Oxacycle
Azacycle
Organopnictogen compound
Primary amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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	1.97	ALOGPS
logP	1.64	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	4.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	121.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	97.69 m³·mol⁻¹	ChemAxon
Polarizability	32.67 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M-2H]-	204.423	30932474
DeepCCS	[M+Na]+	179.65	30932474
AllCCS	[M+H]+	173.2	32859911
AllCCS	[M+H-H2O]+	169.9	32859911
AllCCS	[M+NH4]+	176.3	32859911
AllCCS	[M+Na]+	177.2	32859911
AllCCS	[M-H]-	175.7	32859911
AllCCS	[M+Na-2H]-	175.2	32859911
AllCCS	[M+HCOO]-	174.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sapanisertib	CC(C)N1N=C(C2=C(N)N=CN=C12)C1=CC=C2OC(N)=NC2=C1	3811.4	Standard polar	33892256
Sapanisertib	CC(C)N1N=C(C2=C(N)N=CN=C12)C1=CC=C2OC(N)=NC2=C1	3143.7	Standard non polar	33892256
Sapanisertib	CC(C)N1N=C(C2=C(N)N=CN=C12)C1=CC=C2OC(N)=NC2=C1	3252.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sapanisertib,1TMS,isomer #1	CC(C)N1N=C(C2=CC=C3OC(N)=NC3=C2)C2=C(N[Si](C)(C)C)N=CN=C21	3574.0	Semi standard non polar	33892256
Sapanisertib,1TMS,isomer #1	CC(C)N1N=C(C2=CC=C3OC(N)=NC3=C2)C2=C(N[Si](C)(C)C)N=CN=C21	3009.4	Standard non polar	33892256
Sapanisertib,1TMS,isomer #1	CC(C)N1N=C(C2=CC=C3OC(N)=NC3=C2)C2=C(N[Si](C)(C)C)N=CN=C21	4991.2	Standard polar	33892256
Sapanisertib,1TMS,isomer #2	CC(C)N1N=C(C2=CC=C3OC(N[Si](C)(C)C)=NC3=C2)C2=C(N)N=CN=C21	3613.5	Semi standard non polar	33892256
Sapanisertib,1TMS,isomer #2	CC(C)N1N=C(C2=CC=C3OC(N[Si](C)(C)C)=NC3=C2)C2=C(N)N=CN=C21	2959.5	Standard non polar	33892256
Sapanisertib,1TMS,isomer #2	CC(C)N1N=C(C2=CC=C3OC(N[Si](C)(C)C)=NC3=C2)C2=C(N)N=CN=C21	5019.5	Standard polar	33892256
Sapanisertib,2TMS,isomer #1	CC(C)N1N=C(C2=CC=C3OC(N[Si](C)(C)C)=NC3=C2)C2=C(N[Si](C)(C)C)N=CN=C21	3449.8	Semi standard non polar	33892256
Sapanisertib,2TMS,isomer #1	CC(C)N1N=C(C2=CC=C3OC(N[Si](C)(C)C)=NC3=C2)C2=C(N[Si](C)(C)C)N=CN=C21	2985.9	Standard non polar	33892256
Sapanisertib,2TMS,isomer #1	CC(C)N1N=C(C2=CC=C3OC(N[Si](C)(C)C)=NC3=C2)C2=C(N[Si](C)(C)C)N=CN=C21	4786.5	Standard polar	33892256
Sapanisertib,2TMS,isomer #2	CC(C)N1N=C(C2=CC=C3OC(N)=NC3=C2)C2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3367.0	Semi standard non polar	33892256
Sapanisertib,2TMS,isomer #2	CC(C)N1N=C(C2=CC=C3OC(N)=NC3=C2)C2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3005.6	Standard non polar	33892256
Sapanisertib,2TMS,isomer #2	CC(C)N1N=C(C2=CC=C3OC(N)=NC3=C2)C2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4534.7	Standard polar	33892256
Sapanisertib,2TMS,isomer #3	CC(C)N1N=C(C2=CC=C3OC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=C2)C2=C(N)N=CN=C21	3352.0	Semi standard non polar	33892256
Sapanisertib,2TMS,isomer #3	CC(C)N1N=C(C2=CC=C3OC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=C2)C2=C(N)N=CN=C21	3040.5	Standard non polar	33892256
Sapanisertib,2TMS,isomer #3	CC(C)N1N=C(C2=CC=C3OC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=C2)C2=C(N)N=CN=C21	4617.4	Standard polar	33892256
Sapanisertib,3TMS,isomer #1	CC(C)N1N=C(C2=CC=C3OC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=C2)C2=C(N[Si](C)(C)C)N=CN=C21	3254.2	Semi standard non polar	33892256
Sapanisertib,3TMS,isomer #1	CC(C)N1N=C(C2=CC=C3OC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=C2)C2=C(N[Si](C)(C)C)N=CN=C21	3085.4	Standard non polar	33892256
Sapanisertib,3TMS,isomer #1	CC(C)N1N=C(C2=CC=C3OC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=C2)C2=C(N[Si](C)(C)C)N=CN=C21	4316.3	Standard polar	33892256
Sapanisertib,3TMS,isomer #2	CC(C)N1N=C(C2=CC=C3OC(N[Si](C)(C)C)=NC3=C2)C2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3318.8	Semi standard non polar	33892256
Sapanisertib,3TMS,isomer #2	CC(C)N1N=C(C2=CC=C3OC(N[Si](C)(C)C)=NC3=C2)C2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2989.5	Standard non polar	33892256
Sapanisertib,3TMS,isomer #2	CC(C)N1N=C(C2=CC=C3OC(N[Si](C)(C)C)=NC3=C2)C2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4267.9	Standard polar	33892256
Sapanisertib,4TMS,isomer #1	CC(C)N1N=C(C2=CC=C3OC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=C2)C2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3234.1	Semi standard non polar	33892256
Sapanisertib,4TMS,isomer #1	CC(C)N1N=C(C2=CC=C3OC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=C2)C2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3089.0	Standard non polar	33892256
Sapanisertib,4TMS,isomer #1	CC(C)N1N=C(C2=CC=C3OC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=C2)C2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3874.0	Standard polar	33892256
Sapanisertib,1TBDMS,isomer #1	CC(C)N1N=C(C2=CC=C3OC(N)=NC3=C2)C2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	3736.1	Semi standard non polar	33892256
Sapanisertib,1TBDMS,isomer #1	CC(C)N1N=C(C2=CC=C3OC(N)=NC3=C2)C2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	3141.7	Standard non polar	33892256
Sapanisertib,1TBDMS,isomer #1	CC(C)N1N=C(C2=CC=C3OC(N)=NC3=C2)C2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	4912.5	Standard polar	33892256
Sapanisertib,1TBDMS,isomer #2	CC(C)N1N=C(C2=CC=C3OC(N[Si](C)(C)C(C)(C)C)=NC3=C2)C2=C(N)N=CN=C21	3772.6	Semi standard non polar	33892256
Sapanisertib,1TBDMS,isomer #2	CC(C)N1N=C(C2=CC=C3OC(N[Si](C)(C)C(C)(C)C)=NC3=C2)C2=C(N)N=CN=C21	3109.5	Standard non polar	33892256
Sapanisertib,1TBDMS,isomer #2	CC(C)N1N=C(C2=CC=C3OC(N[Si](C)(C)C(C)(C)C)=NC3=C2)C2=C(N)N=CN=C21	4926.9	Standard polar	33892256
Sapanisertib,2TBDMS,isomer #1	CC(C)N1N=C(C2=CC=C3OC(N[Si](C)(C)C(C)(C)C)=NC3=C2)C2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	3737.4	Semi standard non polar	33892256
Sapanisertib,2TBDMS,isomer #1	CC(C)N1N=C(C2=CC=C3OC(N[Si](C)(C)C(C)(C)C)=NC3=C2)C2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	3339.0	Standard non polar	33892256
Sapanisertib,2TBDMS,isomer #1	CC(C)N1N=C(C2=CC=C3OC(N[Si](C)(C)C(C)(C)C)=NC3=C2)C2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	4631.2	Standard polar	33892256
Sapanisertib,2TBDMS,isomer #2	CC(C)N1N=C(C2=CC=C3OC(N)=NC3=C2)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3706.7	Semi standard non polar	33892256
Sapanisertib,2TBDMS,isomer #2	CC(C)N1N=C(C2=CC=C3OC(N)=NC3=C2)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3351.7	Standard non polar	33892256
Sapanisertib,2TBDMS,isomer #2	CC(C)N1N=C(C2=CC=C3OC(N)=NC3=C2)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4425.8	Standard polar	33892256
Sapanisertib,2TBDMS,isomer #3	CC(C)N1N=C(C2=CC=C3OC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=C2)C2=C(N)N=CN=C21	3644.9	Semi standard non polar	33892256
Sapanisertib,2TBDMS,isomer #3	CC(C)N1N=C(C2=CC=C3OC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=C2)C2=C(N)N=CN=C21	3380.3	Standard non polar	33892256
Sapanisertib,2TBDMS,isomer #3	CC(C)N1N=C(C2=CC=C3OC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=C2)C2=C(N)N=CN=C21	4499.1	Standard polar	33892256
Sapanisertib,3TBDMS,isomer #1	CC(C)N1N=C(C2=CC=C3OC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=C2)C2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	3682.4	Semi standard non polar	33892256
Sapanisertib,3TBDMS,isomer #1	CC(C)N1N=C(C2=CC=C3OC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=C2)C2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	3597.6	Standard non polar	33892256
Sapanisertib,3TBDMS,isomer #1	CC(C)N1N=C(C2=CC=C3OC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=C2)C2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	4312.6	Standard polar	33892256
Sapanisertib,3TBDMS,isomer #2	CC(C)N1N=C(C2=CC=C3OC(N[Si](C)(C)C(C)(C)C)=NC3=C2)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3755.6	Semi standard non polar	33892256
Sapanisertib,3TBDMS,isomer #2	CC(C)N1N=C(C2=CC=C3OC(N[Si](C)(C)C(C)(C)C)=NC3=C2)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3558.1	Standard non polar	33892256
Sapanisertib,3TBDMS,isomer #2	CC(C)N1N=C(C2=CC=C3OC(N[Si](C)(C)C(C)(C)C)=NC3=C2)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4270.1	Standard polar	33892256
Sapanisertib,4TBDMS,isomer #1	CC(C)N1N=C(C2=CC=C3OC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=C2)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3803.5	Semi standard non polar	33892256
Sapanisertib,4TBDMS,isomer #1	CC(C)N1N=C(C2=CC=C3OC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=C2)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3821.2	Standard non polar	33892256
Sapanisertib,4TBDMS,isomer #1	CC(C)N1N=C(C2=CC=C3OC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=C2)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4056.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sapanisertib GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lf-2090000000-02fb69e4d0cb0177a4c4	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sapanisertib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sapanisertib 10V, Positive-QTOF	splash10-03di-0059000000-4fe4acdbf40116b1b37e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sapanisertib 20V, Positive-QTOF	splash10-014i-0090000000-fd0df736d485d39bb33c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sapanisertib 40V, Positive-QTOF	splash10-0f8c-0390000000-5e5169be936584361963	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sapanisertib 10V, Negative-QTOF	splash10-0a4i-0019000000-9b0d2578e355cb676b1e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sapanisertib 20V, Negative-QTOF	splash10-0aor-3297000000-1cd13194dff451b4b579	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sapanisertib 40V, Negative-QTOF	splash10-0006-5090000000-ff184658c31383881bf2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sapanisertib 10V, Positive-QTOF	splash10-03di-0009000000-8c5638c0c6e9f56c706f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sapanisertib 20V, Positive-QTOF	splash10-02t9-0093000000-a86d6781410aaa476174	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sapanisertib 40V, Positive-QTOF	splash10-00or-0190000000-ca60de863a9ee26a0524	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sapanisertib 10V, Negative-QTOF	splash10-0a4i-0009000000-35ef17ad9fb0b8b1eb9f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sapanisertib 20V, Negative-QTOF	splash10-0aor-0089000000-51833f4230bd4a5cd2bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sapanisertib 40V, Negative-QTOF	splash10-000i-0190000000-2cb56fd9672d39a95b74	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11836

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28189069

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sapanisertib

METLIN ID

Not Available

PubChem Compound

45375953

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Sapanisertib (HMDB0244472)

MOL for HMDB0244472 (Sapanisertib)

3D MOL for HMDB0244472 (Sapanisertib)

3D SDF for HMDB0244472 (Sapanisertib)

3D-SDF for HMDB0244472 (Sapanisertib)

PDB for HMDB0244472 (Sapanisertib)

3D PDB for HMDB0244472 (Sapanisertib)

SMILES for HMDB0244472 (Sapanisertib)

INCHI for HMDB0244472 (Sapanisertib)

Structure for HMDB0244472 (Sapanisertib)

3D Structure for HMDB0244472 (Sapanisertib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra