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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:49:38 UTC

Update Date

2022-11-23 22:29:21 UTC

HMDB ID

HMDB0259876

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Voxtalisib

Description

Voxtalisib belongs to the class of organic compounds known as pyrazolylpyridines. Pyrazolylpyridines are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond. Based on a literature review very few articles have been published on Voxtalisib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Voxtalisib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Voxtalisib 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

HMDB0259876
     RDKit          3D
voxtalisib
 34 36  0  0  0  0  0  0  0  0999 V2000
   -1.7712   -3.0774   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078   -2.4417    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424   -1.2802    0.2283 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864   -1.4374    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051   -2.6027    0.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605   -0.3754    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.5097    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663    0.5718    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    0.0701    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9143   -1.2455    0.9842 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384   -1.5884    0.8556 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799    0.8657    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    1.0475   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764    2.3084   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    3.5116   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044    2.3948   -0.4408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954    1.2917   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4922    1.4578   -0.6178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774    0.0864   -0.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -0.0742    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402   -2.6735   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -2.8805   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -4.1764   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -3.2075    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   -2.1413    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    1.6164    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9431    0.6539    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -2.5522    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275    1.7317    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201    3.3672   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895    4.2971   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    3.9669    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821    1.7672    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8553    1.2579   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20  3  1  0
 11  7  1  0
 20 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 18 33  1  0
 18 34  1  0
M  END


  Mrv1652310211600142D          

 20 22  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    0.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    0.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  5 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  4 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259876

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1C(=O)C(=CC2=C(C)N=C(N)N=C12)C1=CC=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N6O/c1-3-19-11-8(7(2)16-13(14)17-11)6-9(12(19)20)10-4-5-15-18-10/h4-6H,3H2,1-2H3,(H,15,18)(H2,14,16,17)

> <INCHI_KEY>
RGHYDLZMTYDBDT-UHFFFAOYSA-N

> <FORMULA>
C13H14N6O

> <MOLECULAR_WEIGHT>
270.296

> <EXACT_MASS>
270.122909095

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.03837276716057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-8-ethyl-4-methyl-6-(1H-pyrazol-5-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.36246668300000057

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.623197474240325

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.319549332728719

> <JCHEM_PKA_STRONGEST_BASIC>
3.6709596963044744

> <JCHEM_POLAR_SURFACE_AREA>
100.79

> <JCHEM_REFRACTIVITY>
77.3764

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-8-ethyl-4-methyl-6-(2H-pyrazol-3-yl)pyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259876
     RDKit          3D
voxtalisib
 34 36  0  0  0  0  0  0  0  0999 V2000
   -1.7712   -3.0774   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078   -2.4417    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424   -1.2802    0.2283 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864   -1.4374    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051   -2.6027    0.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605   -0.3754    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.5097    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663    0.5718    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    0.0701    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9143   -1.2455    0.9842 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384   -1.5884    0.8556 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799    0.8657    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    1.0475   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764    2.3084   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    3.5116   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044    2.3948   -0.4408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954    1.2917   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4922    1.4578   -0.6178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774    0.0864   -0.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -0.0742    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402   -2.6735   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -2.8805   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -4.1764   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -3.2075    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   -2.1413    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    1.6164    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9431    0.6539    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -2.5522    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275    1.7317    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201    3.3672   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895    4.2971   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    3.9669    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821    1.7672    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8553    1.2579   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20  3  1  0
 11  7  1  0
 20 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 18 33  1  0
 18 34  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.000  -3.080   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.074  -0.626   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.105   0.518   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -4.335   1.852   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -2.828   1.532   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15    5   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17    4                                                       
CONECT   19   17                                                            
CONECT   20   15                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0259876
HETATM    1  C1  UNL     1      -1.771  -3.077  -1.095  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.608  -2.442   0.257  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.742  -1.280   0.228  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.586  -1.437   0.427  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.005  -2.603   0.628  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.460  -0.375   0.411  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.876  -0.510   0.618  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.766   0.572   0.603  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.027   0.070   0.835  1.00  0.00           C  
HETATM   10  N2  UNL     1       4.914  -1.246   0.984  1.00  0.00           N  
HETATM   11  N3  UNL     1       3.638  -1.588   0.856  1.00  0.00           N  
HETATM   12  C8  UNL     1       0.880   0.866   0.178  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.458   1.048  -0.024  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.976   2.308  -0.252  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.134   3.512  -0.289  1.00  0.00           C  
HETATM   16  N4  UNL     1      -2.304   2.395  -0.441  1.00  0.00           N  
HETATM   17  C12 UNL     1      -3.095   1.292  -0.409  1.00  0.00           C  
HETATM   18  N5  UNL     1      -4.492   1.458  -0.618  1.00  0.00           N  
HETATM   19  N6  UNL     1      -2.577   0.086  -0.189  1.00  0.00           N  
HETATM   20  C13 UNL     1      -1.266  -0.074   0.007  1.00  0.00           C  
HETATM   21  H1  UNL     1      -1.040  -2.673  -1.813  1.00  0.00           H  
HETATM   22  H2  UNL     1      -2.796  -2.881  -1.501  1.00  0.00           H  
HETATM   23  H3  UNL     1      -1.687  -4.176  -1.019  1.00  0.00           H  
HETATM   24  H4  UNL     1      -1.141  -3.207   0.942  1.00  0.00           H  
HETATM   25  H5  UNL     1      -2.589  -2.141   0.655  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.549   1.616   0.443  1.00  0.00           H  
HETATM   27  H7  UNL     1       5.943   0.654   0.885  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.303  -2.552   0.931  1.00  0.00           H  
HETATM   29  H9  UNL     1       1.527   1.732   0.157  1.00  0.00           H  
HETATM   30  H10 UNL     1       0.820   3.367  -0.839  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.690   4.297  -0.880  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.010   3.967   0.715  1.00  0.00           H  
HETATM   33  H13 UNL     1      -5.082   1.767   0.185  1.00  0.00           H  
HETATM   34  H14 UNL     1      -4.855   1.258  -1.576  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   20
CONECT    4    5    5    6
CONECT    6    7   12   12
CONECT    7    8    8   11
CONECT    8    9   26
CONECT    9   10   10   27
CONECT   10   11
CONECT   11   28
CONECT   12   13   29
CONECT   13   14   14   20
CONECT   14   15   16
CONECT   15   30   31   32
CONECT   16   17   17
CONECT   17   18   19
CONECT   18   33   34
CONECT   19   20   20
END

HMDB0259876
     RDKit          3D
voxtalisib
 34 36  0  0  0  0  0  0  0  0999 V2000
   -1.7712   -3.0774   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078   -2.4417    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424   -1.2802    0.2283 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864   -1.4374    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051   -2.6027    0.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605   -0.3754    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.5097    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663    0.5718    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    0.0701    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9143   -1.2455    0.9842 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384   -1.5884    0.8556 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799    0.8657    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    1.0475   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764    2.3084   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    3.5116   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044    2.3948   -0.4408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954    1.2917   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4922    1.4578   -0.6178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774    0.0864   -0.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -0.0742    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402   -2.6735   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -2.8805   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -4.1764   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -3.2075    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   -2.1413    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    1.6164    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9431    0.6539    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -2.5522    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275    1.7317    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201    3.3672   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895    4.2971   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    3.9669    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821    1.7672    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8553    1.2579   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20  3  1  0
 11  7  1  0
 20 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 18 33  1  0
 18 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
XL765	ChEMBL
XL-765SAR-245409voxtalisib	ChEMBL

Chemical Formula

C₁₃H₁₄N₆O

Average Molecular Weight

270.296

Monoisotopic Molecular Weight

270.122909095

IUPAC Name

2-amino-8-ethyl-4-methyl-6-(1H-pyrazol-5-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one

Traditional Name

2-amino-8-ethyl-4-methyl-6-(2H-pyrazol-3-yl)pyrido[2,3-d]pyrimidin-7-one

CAS Registry Number

Not Available

SMILES

CCN1C(=O)C(=CC2=C(C)N=C(N)N=C12)C1=CC=NN1

InChI Identifier

InChI=1S/C13H14N6O/c1-3-19-11-8(7(2)16-13(14)17-11)6-9(12(19)20)10-4-5-15-18-10/h4-6H,3H2,1-2H3,(H,15,18)(H2,14,16,17)

InChI Key

RGHYDLZMTYDBDT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrazolylpyridines. Pyrazolylpyridines are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyrazolylpyridines

Direct Parent

Pyrazolylpyridines

Alternative Parents

Substituents

3-pyrazolylpyridine
Pyrido[2,3-d]pyrimidine
Pyridopyrimidine
Aminopyrimidine
Pyridinone
Pyrimidine
Azole
Pyrazole
Heteroaromatic compound
Lactam
Azacycle
Amine
Hydrocarbon derivative
Organic oxide
Primary amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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	ALOGPS
logP	0.36	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.32	ChemAxon
pKa (Strongest Basic)	3.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.79 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	77.38 m³·mol⁻¹	ChemAxon
Polarizability	28.04 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]+	161.692	32859911
AllCCS	[M+H-H2O]+	157.898	32859911
AllCCS	[M+Na]+	166.23	32859911
AllCCS	[M+NH4]+	165.216	32859911
AllCCS	[M-H]-	166.105	32859911
AllCCS	[M+Na-2H]-	165.735	32859911
AllCCS	[M+HCOO]-	165.45	32859911
DeepCCS	[M-2H]-	193.667	30932474
DeepCCS	[M+Na]+	169.101	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
voxtalisib	CCN1C(=O)C(=CC2=C(C)N=C(N)N=C12)C1=CC=NN1	3497.7	Standard polar	33892256
voxtalisib	CCN1C(=O)C(=CC2=C(C)N=C(N)N=C12)C1=CC=NN1	2599.0	Standard non polar	33892256
voxtalisib	CCN1C(=O)C(=CC2=C(C)N=C(N)N=C12)C1=CC=NN1	2854.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
voxtalisib,1TMS,isomer #1	CCN1C(=O)C(C2=CC=N[NH]2)=CC2=C(C)N=C(N[Si](C)(C)C)N=C21	2798.0	Semi standard non polar	33892256
voxtalisib,1TMS,isomer #1	CCN1C(=O)C(C2=CC=N[NH]2)=CC2=C(C)N=C(N[Si](C)(C)C)N=C21	3106.9	Standard non polar	33892256
voxtalisib,1TMS,isomer #1	CCN1C(=O)C(C2=CC=N[NH]2)=CC2=C(C)N=C(N[Si](C)(C)C)N=C21	4114.7	Standard polar	33892256
voxtalisib,1TMS,isomer #2	CCN1C(=O)C(C2=CC=NN2[Si](C)(C)C)=CC2=C(C)N=C(N)N=C21	2775.9	Semi standard non polar	33892256
voxtalisib,1TMS,isomer #2	CCN1C(=O)C(C2=CC=NN2[Si](C)(C)C)=CC2=C(C)N=C(N)N=C21	2922.8	Standard non polar	33892256
voxtalisib,1TMS,isomer #2	CCN1C(=O)C(C2=CC=NN2[Si](C)(C)C)=CC2=C(C)N=C(N)N=C21	4065.5	Standard polar	33892256
voxtalisib,2TMS,isomer #1	CCN1C(=O)C(C2=CC=NN2[Si](C)(C)C)=CC2=C(C)N=C(N[Si](C)(C)C)N=C21	2762.8	Semi standard non polar	33892256
voxtalisib,2TMS,isomer #1	CCN1C(=O)C(C2=CC=NN2[Si](C)(C)C)=CC2=C(C)N=C(N[Si](C)(C)C)N=C21	2954.1	Standard non polar	33892256
voxtalisib,2TMS,isomer #1	CCN1C(=O)C(C2=CC=NN2[Si](C)(C)C)=CC2=C(C)N=C(N[Si](C)(C)C)N=C21	3805.0	Standard polar	33892256
voxtalisib,2TMS,isomer #2	CCN1C(=O)C(C2=CC=N[NH]2)=CC2=C(C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C21	2680.2	Semi standard non polar	33892256
voxtalisib,2TMS,isomer #2	CCN1C(=O)C(C2=CC=N[NH]2)=CC2=C(C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C21	3082.6	Standard non polar	33892256
voxtalisib,2TMS,isomer #2	CCN1C(=O)C(C2=CC=N[NH]2)=CC2=C(C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C21	3775.3	Standard polar	33892256
voxtalisib,3TMS,isomer #1	CCN1C(=O)C(C2=CC=NN2[Si](C)(C)C)=CC2=C(C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C21	2739.2	Semi standard non polar	33892256
voxtalisib,3TMS,isomer #1	CCN1C(=O)C(C2=CC=NN2[Si](C)(C)C)=CC2=C(C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C21	3028.4	Standard non polar	33892256
voxtalisib,3TMS,isomer #1	CCN1C(=O)C(C2=CC=NN2[Si](C)(C)C)=CC2=C(C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C21	3436.6	Standard polar	33892256
voxtalisib,1TBDMS,isomer #1	CCN1C(=O)C(C2=CC=N[NH]2)=CC2=C(C)N=C(N[Si](C)(C)C(C)(C)C)N=C21	2956.0	Semi standard non polar	33892256
voxtalisib,1TBDMS,isomer #1	CCN1C(=O)C(C2=CC=N[NH]2)=CC2=C(C)N=C(N[Si](C)(C)C(C)(C)C)N=C21	3261.7	Standard non polar	33892256
voxtalisib,1TBDMS,isomer #1	CCN1C(=O)C(C2=CC=N[NH]2)=CC2=C(C)N=C(N[Si](C)(C)C(C)(C)C)N=C21	4078.5	Standard polar	33892256
voxtalisib,1TBDMS,isomer #2	CCN1C(=O)C(C2=CC=NN2[Si](C)(C)C(C)(C)C)=CC2=C(C)N=C(N)N=C21	2970.5	Semi standard non polar	33892256
voxtalisib,1TBDMS,isomer #2	CCN1C(=O)C(C2=CC=NN2[Si](C)(C)C(C)(C)C)=CC2=C(C)N=C(N)N=C21	3101.8	Standard non polar	33892256
voxtalisib,1TBDMS,isomer #2	CCN1C(=O)C(C2=CC=NN2[Si](C)(C)C(C)(C)C)=CC2=C(C)N=C(N)N=C21	4027.9	Standard polar	33892256
voxtalisib,2TBDMS,isomer #1	CCN1C(=O)C(C2=CC=NN2[Si](C)(C)C(C)(C)C)=CC2=C(C)N=C(N[Si](C)(C)C(C)(C)C)N=C21	3063.0	Semi standard non polar	33892256
voxtalisib,2TBDMS,isomer #1	CCN1C(=O)C(C2=CC=NN2[Si](C)(C)C(C)(C)C)=CC2=C(C)N=C(N[Si](C)(C)C(C)(C)C)N=C21	3361.6	Standard non polar	33892256
voxtalisib,2TBDMS,isomer #1	CCN1C(=O)C(C2=CC=NN2[Si](C)(C)C(C)(C)C)=CC2=C(C)N=C(N[Si](C)(C)C(C)(C)C)N=C21	3768.7	Standard polar	33892256
voxtalisib,2TBDMS,isomer #2	CCN1C(=O)C(C2=CC=N[NH]2)=CC2=C(C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C21	3008.9	Semi standard non polar	33892256
voxtalisib,2TBDMS,isomer #2	CCN1C(=O)C(C2=CC=N[NH]2)=CC2=C(C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C21	3456.6	Standard non polar	33892256
voxtalisib,2TBDMS,isomer #2	CCN1C(=O)C(C2=CC=N[NH]2)=CC2=C(C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C21	3754.9	Standard polar	33892256
voxtalisib,3TBDMS,isomer #1	CCN1C(=O)C(C2=CC=NN2[Si](C)(C)C(C)(C)C)=CC2=C(C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C21	3241.9	Semi standard non polar	33892256
voxtalisib,3TBDMS,isomer #1	CCN1C(=O)C(C2=CC=NN2[Si](C)(C)C(C)(C)C)=CC2=C(C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C21	3626.7	Standard non polar	33892256
voxtalisib,3TBDMS,isomer #1	CCN1C(=O)C(C2=CC=NN2[Si](C)(C)C(C)(C)C)=CC2=C(C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C21	3539.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Voxtalisib GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0090000000-aa667663a4a34cf7b1df	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Voxtalisib 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 - Voxtalisib 10V, Positive-QTOF	splash10-00di-0090000000-225d85ee67dc68000b6b	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Voxtalisib 20V, Positive-QTOF	splash10-006x-1090000000-b8cf667129138fced028	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Voxtalisib 40V, Positive-QTOF	splash10-00ou-4090000000-0cabc73418d8c1e80f23	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Voxtalisib 10V, Negative-QTOF	splash10-014i-0090000000-fe7914d6f0e8d86fc73e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Voxtalisib 20V, Negative-QTOF	splash10-0006-6190000000-ab75778eac313553656b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Voxtalisib 40V, Negative-QTOF	splash10-0006-9150000000-37500c72ee63e2fce644	2017-07-26	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

DB12400

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17279963

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Voxtalisib

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

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 Voxtalisib (HMDB0259876)

MOL for HMDB0259876 (Voxtalisib)

3D MOL for HMDB0259876 (Voxtalisib)

3D SDF for HMDB0259876 (Voxtalisib)

3D-SDF for HMDB0259876 (Voxtalisib)

PDB for HMDB0259876 (Voxtalisib)

3D PDB for HMDB0259876 (Voxtalisib)

SMILES for HMDB0259876 (Voxtalisib)

INCHI for HMDB0259876 (Voxtalisib)

Structure for HMDB0259876 (Voxtalisib)

3D Structure for HMDB0259876 (Voxtalisib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra