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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:42:51 UTC

Update Date

2021-09-26 22:57:30 UTC

HMDB ID

HMDB0247668

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fedratinib

Description

Fedratinib, also known as SAR302503 or TG101348, belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review very few articles have been published on Fedratinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fedratinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fedratinib 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


  Mrv0541 05031421212D          

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M  END

HMDB0247668
     RDKit          3D
Fedratinib
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M  END


  Mrv0541 05031421212D          

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 25 20  1  0  0  0  0
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 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 28 19  1  0  0  0  0
 28 26  2  0  0  0  0
 29 22  1  4  0  0  0
 29 25  2  0  0  0  0
 30 21  1  0  0  0  0
 30 26  1  0  0  0  0
 31 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 14  1  0  0  0  0
 33 15  1  0  0  0  0
 33 16  1  0  0  0  0
 36 17  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 37 32  1  0  0  0  0
 37 34  2  0  0  0  0
 37 35  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247668

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)NC1=NC1=CC(=CC=C1)S(=O)(=O)NC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)

> <INCHI_KEY>
JOOXLOJCABQBSG-UHFFFAOYSA-N

> <FORMULA>
C27H36N6O3S

> <MOLECULAR_WEIGHT>
524.678

> <EXACT_MASS>
524.256959738

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
58.137526362310226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)-3,4-dihydropyrimidin-4-ylidene]amino}benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.7064855146991045

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.361092180979158

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.922825250892597

> <JCHEM_PKA_STRONGEST_BASIC>
8.976193363592145

> <JCHEM_POLAR_SURFACE_AREA>
107.42

> <JCHEM_REFRACTIVITY>
150.46770000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)-3H-pyrimidin-4-ylidene]amino}benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247668
     RDKit          3D
Fedratinib
 73 76  0  0  0  0  0  0  0  0999 V2000
   -3.6094   -0.4190   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479   -0.1751   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -0.1415   -1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    0.0765   -0.5944 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493    0.2729    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719    0.4982    1.1827 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481    0.5548    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    0.6730   -0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    0.7017   -1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980    0.6069   -0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4431    0.6374   -1.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802    0.5538   -1.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1749   -0.7714   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5637   -0.9332   -0.5608 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4489   -0.9629   -1.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8207   -0.6021   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4533    0.3598    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0654   -0.0692    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560    0.4895    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643    0.4608    1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986    0.2407    1.5371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905    0.0224    1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729    0.0064    2.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277   -0.1732    2.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843   -1.3973    2.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0308   -1.6474    2.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9790   -0.7201    2.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5551    0.5074    1.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7568    1.6804    1.3730 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.9344    1.6005    2.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1476    3.0572    1.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2078    1.6262   -0.2576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8013    0.4197   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0127    0.0790    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7802   -0.6712   -0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3577    0.7290   -2.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2136    0.7071    1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393    0.5248   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1152   -1.1689   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898   -0.8225   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663   -0.2994   -2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    0.6372    2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680    0.7593   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    0.7963   -2.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0532    1.4057   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3511    0.7907   -2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6092   -0.9815    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8226   -1.5368   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5283   -1.9416   -2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2516   -0.1918   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3397   -1.4691   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4347   -0.0732   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1284    0.3049    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4298    1.4173   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1710   -0.6809    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4151    0.7943    0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438    0.4329    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    0.3650    2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131    0.3924    2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -2.1663    2.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3871   -2.6004    3.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0428   -0.8887    2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5356    2.0882   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8513   -0.3197   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7716   -0.7626    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4204    0.9614    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7740   -0.3233   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1141   -1.5095   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6650   -1.0484   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7515    1.7579   -2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1885    0.0356   -2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5866    0.6814   -2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950    1.6602    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 19  1  0
 19 20  2  0
  5 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 28 37  2  0
 22  2  1  0
 37 24  1  0
 20  7  1  0
 18 14  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  6 42  1  0
  8 43  1  0
  9 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 32 63  1  0
 34 64  1  0
 34 65  1  0
 34 66  1  0
 35 67  1  0
 35 68  1  0
 35 69  1  0
 36 70  1  0
 36 71  1  0
 36 72  1  0
 37 73  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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1   20                                                            
CONECT    2   27                                                            
CONECT    3   27                                                            
CONECT    4   27                                                            
CONECT    5    6   14                                                       
CONECT    6    5   15                                                       
CONECT    7    8    9                                                       
CONECT    8    7   22                                                       
CONECT    9    7   24                                                       
CONECT   10   12   21                                                       
CONECT   11   13   21                                                       
CONECT   12   10   23                                                       
CONECT   13   11   23                                                       
CONECT   14    5   33                                                       
CONECT   15    6   33                                                       
CONECT   16   17   33                                                       
CONECT   17   16   36                                                       
CONECT   18   22   24                                                       
CONECT   19   20   28                                                       
CONECT   20    1   19   25                                                  
CONECT   21   10   11   30                                                  
CONECT   22    8   18   29                                                  
CONECT   23   12   13   36                                                  
CONECT   24    9   18   37                                                  
CONECT   25   20   29   31                                                  
CONECT   26   28   30   31                                                  
CONECT   27    2    3    4   32                                             
CONECT   28   19   26                                                       
CONECT   29   22   25                                                       
CONECT   30   21   26                                                       
CONECT   31   25   26                                                       
CONECT   32   27   37                                                       
CONECT   33   14   15   16                                                  
CONECT   34   37                                                            
CONECT   35   37                                                            
CONECT   36   17   23                                                       
CONECT   37   24   32   34   35                                             
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0247668
HETATM    1  C1  UNL     1      -3.609  -0.419  -0.774  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.248  -0.175  -0.199  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.155  -0.142  -1.073  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.072   0.077  -0.594  1.00  0.00           N  
HETATM    5  C4  UNL     1       0.349   0.273   0.701  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.672   0.498   1.183  1.00  0.00           N  
HETATM    7  C5  UNL     1       2.848   0.555   0.419  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.900   0.673  -0.940  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.103   0.702  -1.656  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.298   0.607  -0.968  1.00  0.00           C  
HETATM   11  O1  UNL     1       6.443   0.637  -1.663  1.00  0.00           O  
HETATM   12  C9  UNL     1       7.780   0.554  -1.410  1.00  0.00           C  
HETATM   13  C10 UNL     1       8.175  -0.771  -0.851  1.00  0.00           C  
HETATM   14  N3  UNL     1       9.564  -0.933  -0.561  1.00  0.00           N  
HETATM   15  C11 UNL     1      10.449  -0.963  -1.672  1.00  0.00           C  
HETATM   16  C12 UNL     1      11.821  -0.602  -1.083  1.00  0.00           C  
HETATM   17  C13 UNL     1      11.453   0.360   0.013  1.00  0.00           C  
HETATM   18  C14 UNL     1      10.065  -0.069   0.444  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.256   0.489   0.398  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.064   0.461   1.105  1.00  0.00           C  
HETATM   21  N4  UNL     1      -0.699   0.241   1.537  1.00  0.00           N  
HETATM   22  C17 UNL     1      -1.990   0.022   1.128  1.00  0.00           C  
HETATM   23  N5  UNL     1      -2.873   0.006   2.003  1.00  0.00           N  
HETATM   24  C18 UNL     1      -4.228  -0.173   2.088  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.684  -1.397   2.611  1.00  0.00           C  
HETATM   26  C20 UNL     1      -6.031  -1.647   2.741  1.00  0.00           C  
HETATM   27  C21 UNL     1      -6.979  -0.720   2.367  1.00  0.00           C  
HETATM   28  C22 UNL     1      -6.555   0.507   1.843  1.00  0.00           C  
HETATM   29  S1  UNL     1      -7.757   1.680   1.373  1.00  0.00           S  
HETATM   30  O2  UNL     1      -8.934   1.600   2.305  1.00  0.00           O  
HETATM   31  O3  UNL     1      -7.148   3.057   1.621  1.00  0.00           O  
HETATM   32  N6  UNL     1      -8.208   1.626  -0.258  1.00  0.00           N  
HETATM   33  C23 UNL     1      -8.801   0.420  -0.724  1.00  0.00           C  
HETATM   34  C24 UNL     1     -10.013   0.079   0.112  1.00  0.00           C  
HETATM   35  C25 UNL     1      -7.780  -0.671  -0.784  1.00  0.00           C  
HETATM   36  C26 UNL     1      -9.358   0.729  -2.122  1.00  0.00           C  
HETATM   37  C27 UNL     1      -5.214   0.707   1.735  1.00  0.00           C  
HETATM   38  H1  UNL     1      -4.139   0.525  -0.901  1.00  0.00           H  
HETATM   39  H2  UNL     1      -4.115  -1.169  -0.158  1.00  0.00           H  
HETATM   40  H3  UNL     1      -3.490  -0.823  -1.832  1.00  0.00           H  
HETATM   41  H4  UNL     1      -1.366  -0.299  -2.125  1.00  0.00           H  
HETATM   42  H5  UNL     1       1.745   0.637   2.239  1.00  0.00           H  
HETATM   43  H6  UNL     1       1.968   0.759  -1.491  1.00  0.00           H  
HETATM   44  H7  UNL     1       4.098   0.796  -2.726  1.00  0.00           H  
HETATM   45  H8  UNL     1       8.053   1.406  -0.729  1.00  0.00           H  
HETATM   46  H9  UNL     1       8.351   0.791  -2.353  1.00  0.00           H  
HETATM   47  H10 UNL     1       7.609  -0.981   0.068  1.00  0.00           H  
HETATM   48  H11 UNL     1       7.823  -1.537  -1.603  1.00  0.00           H  
HETATM   49  H12 UNL     1      10.528  -1.942  -2.180  1.00  0.00           H  
HETATM   50  H13 UNL     1      10.252  -0.192  -2.446  1.00  0.00           H  
HETATM   51  H14 UNL     1      12.340  -1.469  -0.678  1.00  0.00           H  
HETATM   52  H15 UNL     1      12.435  -0.073  -1.857  1.00  0.00           H  
HETATM   53  H16 UNL     1      12.128   0.305   0.880  1.00  0.00           H  
HETATM   54  H17 UNL     1      11.430   1.417  -0.332  1.00  0.00           H  
HETATM   55  H18 UNL     1      10.171  -0.681   1.386  1.00  0.00           H  
HETATM   56  H19 UNL     1       9.415   0.794   0.587  1.00  0.00           H  
HETATM   57  H20 UNL     1       6.144   0.433   1.006  1.00  0.00           H  
HETATM   58  H21 UNL     1       4.063   0.365   2.189  1.00  0.00           H  
HETATM   59  H22 UNL     1      -0.513   0.392   2.559  1.00  0.00           H  
HETATM   60  H23 UNL     1      -3.995  -2.166   2.923  1.00  0.00           H  
HETATM   61  H24 UNL     1      -6.387  -2.600   3.149  1.00  0.00           H  
HETATM   62  H25 UNL     1      -8.043  -0.889   2.458  1.00  0.00           H  
HETATM   63  H26 UNL     1      -7.536   2.088  -0.875  1.00  0.00           H  
HETATM   64  H27 UNL     1     -10.851  -0.320  -0.531  1.00  0.00           H  
HETATM   65  H28 UNL     1      -9.772  -0.763   0.803  1.00  0.00           H  
HETATM   66  H29 UNL     1     -10.420   0.961   0.624  1.00  0.00           H  
HETATM   67  H30 UNL     1      -6.774  -0.323  -0.478  1.00  0.00           H  
HETATM   68  H31 UNL     1      -8.114  -1.510  -0.154  1.00  0.00           H  
HETATM   69  H32 UNL     1      -7.665  -1.048  -1.835  1.00  0.00           H  
HETATM   70  H33 UNL     1      -9.752   1.758  -2.077  1.00  0.00           H  
HETATM   71  H34 UNL     1     -10.188   0.036  -2.340  1.00  0.00           H  
HETATM   72  H35 UNL     1      -8.587   0.681  -2.894  1.00  0.00           H  
HETATM   73  H36 UNL     1      -4.895   1.660   1.329  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3   22
CONECT    3    4   41
CONECT    4    5    5
CONECT    5    6   21
CONECT    6    7   42
CONECT    7    8    8   20
CONECT    8    9   43
CONECT    9   10   10   44
CONECT   10   11   19
CONECT   11   12
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   18
CONECT   15   16   49   50
CONECT   16   17   51   52
CONECT   17   18   53   54
CONECT   18   55   56
CONECT   19   20   20   57
CONECT   20   58
CONECT   21   22   59
CONECT   22   23   23
CONECT   23   24
CONECT   24   25   25   37
CONECT   25   26   60
CONECT   26   27   27   61
CONECT   27   28   62
CONECT   28   29   37   37
CONECT   29   30   30   31   31
CONECT   29   32
CONECT   32   33   63
CONECT   33   34   35   36
CONECT   34   64   65   66
CONECT   35   67   68   69
CONECT   36   70   71   72
CONECT   37   73
END

HMDB0247668
     RDKit          3D
Fedratinib
 73 76  0  0  0  0  0  0  0  0999 V2000
   -3.6094   -0.4190   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479   -0.1751   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -0.1415   -1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    0.0765   -0.5944 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493    0.2729    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719    0.4982    1.1827 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481    0.5548    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    0.6730   -0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    0.7017   -1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980    0.6069   -0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4431    0.6374   -1.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802    0.5538   -1.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1749   -0.7714   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5637   -0.9332   -0.5608 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4489   -0.9629   -1.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8207   -0.6021   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4533    0.3598    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0654   -0.0692    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560    0.4895    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643    0.4608    1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986    0.2407    1.5371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905    0.0224    1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729    0.0064    2.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277   -0.1732    2.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843   -1.3973    2.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0308   -1.6474    2.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9790   -0.7201    2.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5551    0.5074    1.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7568    1.6804    1.3730 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.9344    1.6005    2.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1476    3.0572    1.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2078    1.6262   -0.2576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8013    0.4197   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0127    0.0790    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7802   -0.6712   -0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3577    0.7290   -2.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2136    0.7071    1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393    0.5248   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1152   -1.1689   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898   -0.8225   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663   -0.2994   -2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    0.6372    2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680    0.7593   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    0.7963   -2.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0532    1.4057   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3511    0.7907   -2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6092   -0.9815    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8226   -1.5368   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5283   -1.9416   -2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2516   -0.1918   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3397   -1.4691   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4347   -0.0732   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1284    0.3049    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4298    1.4173   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1710   -0.6809    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4151    0.7943    0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438    0.4329    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    0.3650    2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131    0.3924    2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -2.1663    2.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3871   -2.6004    3.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0428   -0.8887    2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5356    2.0882   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8513   -0.3197   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7716   -0.7626    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4204    0.9614    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7740   -0.3233   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1141   -1.5095   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6650   -1.0484   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7515    1.7579   -2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1885    0.0356   -2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5866    0.6814   -2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950    1.6602    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 19  1  0
 19 20  2  0
  5 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 28 37  2  0
 22  2  1  0
 37 24  1  0
 20  7  1  0
 18 14  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  6 42  1  0
  8 43  1  0
  9 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 32 63  1  0
 34 64  1  0
 34 65  1  0
 34 66  1  0
 35 67  1  0
 35 68  1  0
 35 69  1  0
 36 70  1  0
 36 71  1  0
 36 72  1  0
 37 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Tert-butyl-3-(5-methyl-2-(4-(2-(pyrrolidin-1-yl)ethoxy)phenylamino) pyrimidin-4-ylamino)benzenesulfonamide	HMDB
SAR302503	HMDB
TG101348	HMDB
SAR-302503TG-101348Sar302503	HMDB
Fedratinib	MeSH

Chemical Formula

C₂₇H₃₆N₆O₃S

Average Molecular Weight

524.678

Monoisotopic Molecular Weight

524.256959738

IUPAC Name

N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)-3,4-dihydropyrimidin-4-ylidene]amino}benzene-1-sulfonamide

Traditional Name

N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)-3H-pyrimidin-4-ylidene]amino}benzenesulfonamide

CAS Registry Number

Not Available

SMILES

CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)NC1=NC1=CC(=CC=C1)S(=O)(=O)NC(C)(C)C

InChI Identifier

InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)

InChI Key

JOOXLOJCABQBSG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Benzenesulfonyl group
Aniline or substituted anilines
Phenol ether
Phenoxy compound
Alkyl aryl ether
Aminopyrimidine
Pyrimidine
Imidolactam
N-alkylpyrrolidine
Organosulfonic acid amide
Heteroaromatic compound
Pyrrolidine
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Tertiary aliphatic amine
Tertiary amine
Ether
Azacycle
Secondary amine
Organoheterocyclic compound
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Amine
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.52	ALOGPS
logP	3.71	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.92	ChemAxon
pKa (Strongest Basic)	8.98	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	107.42 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	150.47 m³·mol⁻¹	ChemAxon
Polarizability	58.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	227.192	30932474
DeepCCS	[M-H]-	224.796	30932474
DeepCCS	[M-2H]-	257.68	30932474
DeepCCS	[M+Na]+	233.122	30932474
AllCCS	[M+H]+	226.2	32859911
AllCCS	[M+H-H2O]+	224.8	32859911
AllCCS	[M+NH4]+	227.6	32859911
AllCCS	[M+Na]+	227.9	32859911
AllCCS	[M-H]-	213.7	32859911
AllCCS	[M+Na-2H]-	215.2	32859911
AllCCS	[M+HCOO]-	216.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fedratinib	CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)NC1=NC1=CC(=CC=C1)S(=O)(=O)NC(C)(C)C	5983.1	Standard polar	33892256
Fedratinib	CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)NC1=NC1=CC(=CC=C1)S(=O)(=O)NC(C)(C)C	4330.1	Standard non polar	33892256
Fedratinib	CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)NC1=NC1=CC(=CC=C1)S(=O)(=O)NC(C)(C)C	4625.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fedratinib,1TMS,isomer #1	CC1=CN=C(N(C2=CC=C(OCCN3CCCC3)C=C2)[Si](C)(C)C)[NH]C1=NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1	4325.5	Semi standard non polar	33892256
Fedratinib,1TMS,isomer #1	CC1=CN=C(N(C2=CC=C(OCCN3CCCC3)C=C2)[Si](C)(C)C)[NH]C1=NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1	4005.6	Standard non polar	33892256
Fedratinib,1TMS,isomer #1	CC1=CN=C(N(C2=CC=C(OCCN3CCCC3)C=C2)[Si](C)(C)C)[NH]C1=NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1	5879.9	Standard polar	33892256
Fedratinib,1TMS,isomer #2	CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)N([Si](C)(C)C)C1=NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1	4441.8	Semi standard non polar	33892256
Fedratinib,1TMS,isomer #2	CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)N([Si](C)(C)C)C1=NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1	4032.7	Standard non polar	33892256
Fedratinib,1TMS,isomer #2	CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)N([Si](C)(C)C)C1=NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1	6161.8	Standard polar	33892256
Fedratinib,1TMS,isomer #3	CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)[NH]C1=NC1=CC=CC(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C)=C1	4502.9	Semi standard non polar	33892256
Fedratinib,1TMS,isomer #3	CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)[NH]C1=NC1=CC=CC(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C)=C1	4098.6	Standard non polar	33892256
Fedratinib,1TMS,isomer #3	CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)[NH]C1=NC1=CC=CC(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C)=C1	6223.2	Standard polar	33892256
Fedratinib,2TMS,isomer #1	CC1=CN=C(N(C2=CC=C(OCCN3CCCC3)C=C2)[Si](C)(C)C)N([Si](C)(C)C)C1=NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1	4283.1	Semi standard non polar	33892256
Fedratinib,2TMS,isomer #1	CC1=CN=C(N(C2=CC=C(OCCN3CCCC3)C=C2)[Si](C)(C)C)N([Si](C)(C)C)C1=NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1	4114.0	Standard non polar	33892256
Fedratinib,2TMS,isomer #1	CC1=CN=C(N(C2=CC=C(OCCN3CCCC3)C=C2)[Si](C)(C)C)N([Si](C)(C)C)C1=NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1	5604.0	Standard polar	33892256
Fedratinib,2TMS,isomer #2	CC1=CN=C(N(C2=CC=C(OCCN3CCCC3)C=C2)[Si](C)(C)C)[NH]C1=NC1=CC=CC(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C)=C1	4280.8	Semi standard non polar	33892256
Fedratinib,2TMS,isomer #2	CC1=CN=C(N(C2=CC=C(OCCN3CCCC3)C=C2)[Si](C)(C)C)[NH]C1=NC1=CC=CC(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C)=C1	4146.2	Standard non polar	33892256
Fedratinib,2TMS,isomer #2	CC1=CN=C(N(C2=CC=C(OCCN3CCCC3)C=C2)[Si](C)(C)C)[NH]C1=NC1=CC=CC(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C)=C1	5731.0	Standard polar	33892256
Fedratinib,2TMS,isomer #3	CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)N([Si](C)(C)C)C1=NC1=CC=CC(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C)=C1	4399.9	Semi standard non polar	33892256
Fedratinib,2TMS,isomer #3	CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)N([Si](C)(C)C)C1=NC1=CC=CC(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C)=C1	4189.8	Standard non polar	33892256
Fedratinib,2TMS,isomer #3	CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)N([Si](C)(C)C)C1=NC1=CC=CC(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C)=C1	5997.9	Standard polar	33892256
Fedratinib,3TMS,isomer #1	CC1=CN=C(N(C2=CC=C(OCCN3CCCC3)C=C2)[Si](C)(C)C)N([Si](C)(C)C)C1=NC1=CC=CC(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C)=C1	4294.5	Semi standard non polar	33892256
Fedratinib,3TMS,isomer #1	CC1=CN=C(N(C2=CC=C(OCCN3CCCC3)C=C2)[Si](C)(C)C)N([Si](C)(C)C)C1=NC1=CC=CC(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C)=C1	4253.8	Standard non polar	33892256
Fedratinib,3TMS,isomer #1	CC1=CN=C(N(C2=CC=C(OCCN3CCCC3)C=C2)[Si](C)(C)C)N([Si](C)(C)C)C1=NC1=CC=CC(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C)=C1	5451.9	Standard polar	33892256
Fedratinib,1TBDMS,isomer #1	CC1=CN=C(N(C2=CC=C(OCCN3CCCC3)C=C2)[Si](C)(C)C(C)(C)C)[NH]C1=NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1	4536.5	Semi standard non polar	33892256
Fedratinib,1TBDMS,isomer #1	CC1=CN=C(N(C2=CC=C(OCCN3CCCC3)C=C2)[Si](C)(C)C(C)(C)C)[NH]C1=NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1	4247.4	Standard non polar	33892256
Fedratinib,1TBDMS,isomer #1	CC1=CN=C(N(C2=CC=C(OCCN3CCCC3)C=C2)[Si](C)(C)C(C)(C)C)[NH]C1=NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1	5879.2	Standard polar	33892256
Fedratinib,1TBDMS,isomer #2	CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)N([Si](C)(C)C(C)(C)C)C1=NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1	4619.8	Semi standard non polar	33892256
Fedratinib,1TBDMS,isomer #2	CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)N([Si](C)(C)C(C)(C)C)C1=NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1	4296.7	Standard non polar	33892256
Fedratinib,1TBDMS,isomer #2	CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)N([Si](C)(C)C(C)(C)C)C1=NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1	6111.2	Standard polar	33892256
Fedratinib,1TBDMS,isomer #3	CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)[NH]C1=NC1=CC=CC(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4756.6	Semi standard non polar	33892256
Fedratinib,1TBDMS,isomer #3	CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)[NH]C1=NC1=CC=CC(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4326.0	Standard non polar	33892256
Fedratinib,1TBDMS,isomer #3	CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)[NH]C1=NC1=CC=CC(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	6246.3	Standard polar	33892256
Fedratinib,2TBDMS,isomer #1	CC1=CN=C(N(C2=CC=C(OCCN3CCCC3)C=C2)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1	4674.0	Semi standard non polar	33892256
Fedratinib,2TBDMS,isomer #1	CC1=CN=C(N(C2=CC=C(OCCN3CCCC3)C=C2)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1	4579.4	Standard non polar	33892256
Fedratinib,2TBDMS,isomer #1	CC1=CN=C(N(C2=CC=C(OCCN3CCCC3)C=C2)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1	5534.7	Standard polar	33892256
Fedratinib,2TBDMS,isomer #2	CC1=CN=C(N(C2=CC=C(OCCN3CCCC3)C=C2)[Si](C)(C)C(C)(C)C)[NH]C1=NC1=CC=CC(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4732.8	Semi standard non polar	33892256
Fedratinib,2TBDMS,isomer #2	CC1=CN=C(N(C2=CC=C(OCCN3CCCC3)C=C2)[Si](C)(C)C(C)(C)C)[NH]C1=NC1=CC=CC(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4597.0	Standard non polar	33892256
Fedratinib,2TBDMS,isomer #2	CC1=CN=C(N(C2=CC=C(OCCN3CCCC3)C=C2)[Si](C)(C)C(C)(C)C)[NH]C1=NC1=CC=CC(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	5663.0	Standard polar	33892256
Fedratinib,2TBDMS,isomer #3	CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)N([Si](C)(C)C(C)(C)C)C1=NC1=CC=CC(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4835.8	Semi standard non polar	33892256
Fedratinib,2TBDMS,isomer #3	CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)N([Si](C)(C)C(C)(C)C)C1=NC1=CC=CC(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4655.6	Standard non polar	33892256
Fedratinib,2TBDMS,isomer #3	CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)N([Si](C)(C)C(C)(C)C)C1=NC1=CC=CC(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	5895.7	Standard polar	33892256
Fedratinib,3TBDMS,isomer #1	CC1=CN=C(N(C2=CC=C(OCCN3CCCC3)C=C2)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=NC1=CC=CC(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4908.5	Semi standard non polar	33892256
Fedratinib,3TBDMS,isomer #1	CC1=CN=C(N(C2=CC=C(OCCN3CCCC3)C=C2)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=NC1=CC=CC(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4929.5	Standard non polar	33892256
Fedratinib,3TBDMS,isomer #1	CC1=CN=C(N(C2=CC=C(OCCN3CCCC3)C=C2)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=NC1=CC=CC(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	5409.3	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 - Fedratinib 10V, Positive-QTOF	splash10-00or-4102790000-f7cf9f9bcbd4532d0c84	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fedratinib 20V, Positive-QTOF	splash10-0a4j-9001100000-70cd9eebee4f633ac6ba	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fedratinib 40V, Positive-QTOF	splash10-0002-9521000000-cd58ed11454993ebcc5f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fedratinib 10V, Negative-QTOF	splash10-00di-1001390000-b699060999d4f961b786	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fedratinib 20V, Negative-QTOF	splash10-00fr-4422940000-941330b037ac668f9cfe	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fedratinib 40V, Negative-QTOF	splash10-0080-8933100000-2b61948059ff02588b53	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fedratinib 10V, Positive-QTOF	splash10-00or-0000890000-995a966476e70d852b16	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fedratinib 20V, Positive-QTOF	splash10-016r-1004970000-caa09008e2bb24ebbf4f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fedratinib 40V, Positive-QTOF	splash10-0002-9000000000-fa230b56b09d4858f221	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fedratinib 10V, Negative-QTOF	splash10-00di-0000090000-dd543e8a19f1d2fc0eeb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fedratinib 20V, Negative-QTOF	splash10-00di-0010290000-8daccd1320b802aa5498	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fedratinib 40V, Negative-QTOF	splash10-002u-0494400000-d4e25d4412d63bf75e5b	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

DB12500

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17626393

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fedratinib

METLIN ID

Not Available

PubChem Compound

16722836

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 Fedratinib (HMDB0247668)

MOL for HMDB0247668 (Fedratinib)

3D MOL for HMDB0247668 (Fedratinib)

3D SDF for HMDB0247668 (Fedratinib)

3D-SDF for HMDB0247668 (Fedratinib)

PDB for HMDB0247668 (Fedratinib)

3D PDB for HMDB0247668 (Fedratinib)

SMILES for HMDB0247668 (Fedratinib)

INCHI for HMDB0247668 (Fedratinib)

Structure for HMDB0247668 (Fedratinib)

3D Structure for HMDB0247668 (Fedratinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra