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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:57:57 UTC

Update Date

2021-09-26 23:03:41 UTC

HMDB ID

HMDB0251597

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dovitinib

Description

Dovitinib belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group. Based on a literature review a significant number of articles have been published on Dovitinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dovitinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dovitinib 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


  Mrv1652306231717432D          

 29 33  0  0  0  0            999 V2000
   -1.7458   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -1.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374   -1.0270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -1.0728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    0.3104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    0.4688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458   -0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    1.2938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958    1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458   -1.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    1.0729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    1.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833    1.7854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333    1.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11 14  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 23  1  0  0  0  0
 16  5  1  0  0  0  0
 17  4  2  0  0  0  0
 18  3  1  0  0  0  0
 19 11  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 19  1  0  0  0  0
 25 16  1  0  0  0  0
 26  9  1  0  0  0  0
 27 15  1  0  0  0  0
 28 29  1  0  0  0  0
 29 16  2  0  0  0  0
 10 12  1  0  0  0  0
  7  9  1  0  0  0  0
 22 14  2  0  0  0  0
 28 26  2  0  0  0  0
 24 15  1  0  0  0  0
M  END

HMDB0251597
     RDKit          3D
Dovitinib
 50 54  0  0  0  0  0  0  0  0999 V2000
    6.3655    1.4784   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    0.0954   -0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174   -0.7875   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838   -1.6110   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -0.8552   -0.1073 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681   -0.9796   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517   -1.9346   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858   -1.9880   -1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909   -1.1249   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -0.9446   -0.7972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746    0.0802    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    0.5718    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3036   -0.0542   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9788   -1.1312   -1.2375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    0.3663   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6301   -0.2608   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3682   -1.2932   -1.6482 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9534    0.1531   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1574    1.2209    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1175    1.8461    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8089    1.4218    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7752    2.0184    1.3074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114    1.6054    1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055    2.2097    1.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    0.5356    0.5300 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323   -0.1799    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959   -0.1180    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3852    0.0903    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8420   -0.1814    1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    1.8628   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437    1.5403   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1125    2.1051    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758   -0.2728   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0434   -1.5358   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364   -2.0079   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943   -2.4811   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -2.6353   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -2.7404   -2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   -0.9586   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747   -2.1047   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7733   -0.3353   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1724    1.5306    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3364    2.6667    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946    2.8249    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769    1.3233    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820    0.6318    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1188    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618   -0.0920    1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685    0.5428    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9434   -1.2321    1.4867 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 11 25  1  0
 25 26  1  0
 26 27  2  0
  5 28  1  0
 28 29  1  0
 29  2  1  0
 27  6  1  0
 26  9  1  0
 23 12  1  0
 21 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  0
 14 39  1  0
 14 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 25 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
 29 49  1  0
 29 50  1  0
M  END


  Mrv1652306231717432D          

 29 33  0  0  0  0            999 V2000
   -1.7458   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -1.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374   -1.0270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -1.0728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    0.3104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    0.4688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458   -0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    1.2938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958    1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458   -1.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    1.0729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    1.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833    1.7854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333    1.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11 14  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 23  1  0  0  0  0
 16  5  1  0  0  0  0
 17  4  2  0  0  0  0
 18  3  1  0  0  0  0
 19 11  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 19  1  0  0  0  0
 25 16  1  0  0  0  0
 26  9  1  0  0  0  0
 27 15  1  0  0  0  0
 28 29  1  0  0  0  0
 29 16  2  0  0  0  0
 10 12  1  0  0  0  0
  7  9  1  0  0  0  0
 22 14  2  0  0  0  0
 28 26  2  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251597

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CC1)C1=CC=C2N=C(NC2=C1)C1=C(N)C2=C(NC1=O)C=CC=C2F

> <INCHI_IDENTIFIER>
InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)

> <INCHI_KEY>
PIQCTGMSNWUMAF-UHFFFAOYSA-N

> <FORMULA>
C21H21FN6O

> <MOLECULAR_WEIGHT>
392.438

> <EXACT_MASS>
392.176087483

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.46400165388536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.347171321286154

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.493808770735708

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.559666908639397

> <JCHEM_PKA_STRONGEST_BASIC>
7.865825992449366

> <JCHEM_POLAR_SURFACE_AREA>
90.28

> <JCHEM_REFRACTIVITY>
112.3639

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dovitinib

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251597
     RDKit          3D
Dovitinib
 50 54  0  0  0  0  0  0  0  0999 V2000
    6.3655    1.4784   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    0.0954   -0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174   -0.7875   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838   -1.6110   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -0.8552   -0.1073 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681   -0.9796   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517   -1.9346   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858   -1.9880   -1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909   -1.1249   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -0.9446   -0.7972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746    0.0802    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    0.5718    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3036   -0.0542   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9788   -1.1312   -1.2375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    0.3663   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6301   -0.2608   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3682   -1.2932   -1.6482 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9534    0.1531   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1574    1.2209    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1175    1.8461    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8089    1.4218    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7752    2.0184    1.3074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114    1.6054    1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055    2.2097    1.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    0.5356    0.5300 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323   -0.1799    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959   -0.1180    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3852    0.0903    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8420   -0.1814    1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    1.8628   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437    1.5403   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1125    2.1051    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758   -0.2728   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0434   -1.5358   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364   -2.0079   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943   -2.4811   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -2.6353   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -2.7404   -2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   -0.9586   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747   -2.1047   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7733   -0.3353   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1724    1.5306    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3364    2.6667    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946    2.8249    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769    1.3233    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820    0.6318    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1188    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618   -0.0920    1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685    0.5428    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9434   -1.2321    1.4867 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 11 25  1  0
 25 26  1  0
 26 27  2  0
  5 28  1  0
 28 29  1  0
 29  2  1  0
 27  6  1  0
 26  9  1  0
 23 12  1  0
 21 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  0
 14 39  1  0
 14 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 25 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
 29 49  1  0
 29 50  1  0
M  END

HEADER    PROTEIN                                 23-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUN-17         0                                  
HETATM    1  C   UNK     0      -3.259  -0.665   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.719  -0.665   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.029   0.665   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.029  -2.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.569   0.665   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.816  -1.917   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -5.569  -2.003   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -0.816   0.579   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -6.339  -0.665   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.645   0.105   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.651   0.875   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.645  -1.435   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.983   0.875   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.313   0.105   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       7.319   2.415   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -6.339   2.003   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.259  -3.333   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -3.259   2.003   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       5.981   0.105   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.651   2.415   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.983  -2.205   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.313  -1.435   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.981   3.185   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.319   0.875   0.000  0.00  0.00           C+0
HETATM   25  F   UNK     0      -5.569   3.333   0.000  0.00  0.00           F+0
HETATM   26  C   UNK     0      -7.879  -0.665   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.649   3.185   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.649   0.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.879   2.003   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    6    8                                                  
CONECT    3    1    5   18                                                  
CONECT    4    1    7   17                                                  
CONECT    5    3    9   16                                                  
CONECT    6    2   12                                                       
CONECT    7    4    9                                                       
CONECT    8    2   10                                                       
CONECT    9    5   26    7                                                  
CONECT   10    8   13   12                                                  
CONECT   11   14   19   20                                                  
CONECT   12    6   21   10                                                  
CONECT   13   10   14                                                       
CONECT   14   11   13   22                                                  
CONECT   15   23   27   24                                                  
CONECT   16    5   25   29                                                  
CONECT   17    4                                                            
CONECT   18    3                                                            
CONECT   19   11   24                                                       
CONECT   20   11   23                                                       
CONECT   21   12   22                                                       
CONECT   22   21   14                                                       
CONECT   23   15   20                                                       
CONECT   24   19   15                                                       
CONECT   25   16                                                            
CONECT   26    9   28                                                       
CONECT   27   15                                                            
CONECT   28   29   26                                                       
CONECT   29   28   16                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0251597
HETATM    1  C1  UNL     1       6.366   1.478  -0.407  1.00  0.00           C  
HETATM    2  N1  UNL     1       6.592   0.095  -0.011  1.00  0.00           N  
HETATM    3  C2  UNL     1       6.217  -0.788  -1.088  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.984  -1.611  -0.780  1.00  0.00           C  
HETATM    5  N2  UNL     1       3.953  -0.855  -0.107  1.00  0.00           N  
HETATM    6  C4  UNL     1       2.568  -0.980  -0.361  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.052  -1.935  -1.217  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.686  -1.988  -1.417  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.191  -1.125  -0.796  1.00  0.00           C  
HETATM   10  N3  UNL     1      -1.520  -0.945  -0.797  1.00  0.00           N  
HETATM   11  C8  UNL     1      -1.875   0.080   0.018  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.225   0.572   0.275  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.304  -0.054  -0.373  1.00  0.00           C  
HETATM   14  N4  UNL     1      -3.979  -1.131  -1.238  1.00  0.00           N  
HETATM   15  C11 UNL     1      -5.596   0.366  -0.170  1.00  0.00           C  
HETATM   16  C12 UNL     1      -6.630  -0.261  -0.814  1.00  0.00           C  
HETATM   17  F1  UNL     1      -6.368  -1.293  -1.648  1.00  0.00           F  
HETATM   18  C13 UNL     1      -7.953   0.153  -0.621  1.00  0.00           C  
HETATM   19  C14 UNL     1      -8.157   1.221   0.250  1.00  0.00           C  
HETATM   20  C15 UNL     1      -7.117   1.846   0.893  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.809   1.422   0.689  1.00  0.00           C  
HETATM   22  N5  UNL     1      -4.775   2.018   1.307  1.00  0.00           N  
HETATM   23  C17 UNL     1      -3.511   1.605   1.107  1.00  0.00           C  
HETATM   24  O1  UNL     1      -2.606   2.210   1.717  1.00  0.00           O  
HETATM   25  N6  UNL     1      -0.727   0.536   0.530  1.00  0.00           N  
HETATM   26  C18 UNL     1       0.332  -0.180   0.053  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.696  -0.118   0.260  1.00  0.00           C  
HETATM   28  C20 UNL     1       4.385   0.090   0.901  1.00  0.00           C  
HETATM   29  C21 UNL     1       5.842  -0.181   1.201  1.00  0.00           C  
HETATM   30  H1  UNL     1       7.277   1.863  -0.908  1.00  0.00           H  
HETATM   31  H2  UNL     1       5.544   1.540  -1.171  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.113   2.105   0.481  1.00  0.00           H  
HETATM   33  H4  UNL     1       6.076  -0.273  -2.055  1.00  0.00           H  
HETATM   34  H5  UNL     1       7.043  -1.536  -1.257  1.00  0.00           H  
HETATM   35  H6  UNL     1       4.636  -2.008  -1.747  1.00  0.00           H  
HETATM   36  H7  UNL     1       5.294  -2.481  -0.146  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.729  -2.635  -1.723  1.00  0.00           H  
HETATM   38  H9  UNL     1       0.309  -2.740  -2.089  1.00  0.00           H  
HETATM   39  H10 UNL     1      -3.646  -0.959  -2.200  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.075  -2.105  -0.904  1.00  0.00           H  
HETATM   41  H12 UNL     1      -8.773  -0.335  -1.124  1.00  0.00           H  
HETATM   42  H13 UNL     1      -9.172   1.531   0.392  1.00  0.00           H  
HETATM   43  H14 UNL     1      -7.336   2.667   1.555  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.995   2.825   1.957  1.00  0.00           H  
HETATM   45  H16 UNL     1      -0.577   1.323   1.205  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.082   0.632   0.929  1.00  0.00           H  
HETATM   47  H18 UNL     1       4.269   1.119   0.504  1.00  0.00           H  
HETATM   48  H19 UNL     1       3.762  -0.092   1.810  1.00  0.00           H  
HETATM   49  H20 UNL     1       6.169   0.543   1.962  1.00  0.00           H  
HETATM   50  H21 UNL     1       5.943  -1.232   1.487  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   29
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   28
CONECT    6    7    7   27
CONECT    7    8   37
CONECT    8    9    9   38
CONECT    9   10   26
CONECT   10   11   11
CONECT   11   12   25
CONECT   12   13   13   23
CONECT   13   14   15
CONECT   14   39   40
CONECT   15   16   16   21
CONECT   16   17   18
CONECT   18   19   19   41
CONECT   19   20   42
CONECT   20   21   21   43
CONECT   21   22
CONECT   22   23   44
CONECT   23   24   24
CONECT   25   26   45
CONECT   26   27   27
CONECT   27   46
CONECT   28   29   47   48
CONECT   29   49   50
END

HMDB0251597
     RDKit          3D
Dovitinib
 50 54  0  0  0  0  0  0  0  0999 V2000
    6.3655    1.4784   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    0.0954   -0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174   -0.7875   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838   -1.6110   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -0.8552   -0.1073 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681   -0.9796   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517   -1.9346   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858   -1.9880   -1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909   -1.1249   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -0.9446   -0.7972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746    0.0802    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    0.5718    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3036   -0.0542   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9788   -1.1312   -1.2375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    0.3663   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6301   -0.2608   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3682   -1.2932   -1.6482 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9534    0.1531   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1574    1.2209    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1175    1.8461    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8089    1.4218    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7752    2.0184    1.3074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114    1.6054    1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055    2.2097    1.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    0.5356    0.5300 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323   -0.1799    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959   -0.1180    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3852    0.0903    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8420   -0.1814    1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    1.8628   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437    1.5403   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1125    2.1051    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758   -0.2728   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0434   -1.5358   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364   -2.0079   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943   -2.4811   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -2.6353   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -2.7404   -2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   -0.9586   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747   -2.1047   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7733   -0.3353   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1724    1.5306    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3364    2.6667    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946    2.8249    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769    1.3233    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820    0.6318    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1188    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618   -0.0920    1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685    0.5428    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9434   -1.2321    1.4867 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 11 25  1  0
 25 26  1  0
 26 27  2  0
  5 28  1  0
 28 29  1  0
 29  2  1  0
 27  6  1  0
 26  9  1  0
 23 12  1  0
 21 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  0
 14 39  1  0
 14 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 25 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
 29 49  1  0
 29 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CHIR-258NVP-tki258	ChEMBL

Chemical Formula

C₂₁H₂₁FN₆O

Average Molecular Weight

392.438

Monoisotopic Molecular Weight

392.176087483

IUPAC Name

4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1,2-dihydroquinolin-2-one

Traditional Name

dovitinib

CAS Registry Number

Not Available

SMILES

CN1CCN(CC1)C1=CC=C2N=C(NC2=C1)C1=C(N)C2=C(NC1=O)C=CC=C2F

InChI Identifier

InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)

InChI Key

PIQCTGMSNWUMAF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-arylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Aminoquinoline
4-aminoquinoline
Haloquinoline
Dihydroquinolone
Dihydroquinoline
Quinoline
Benzimidazole
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aminopyridine
Pyridinone
N-methylpiperazine
N-alkylpiperazine
Benzenoid
Aryl fluoride
Aryl halide
Pyridine
Vinylogous amide
Heteroaromatic compound
Azole
Imidazole
Tertiary aliphatic amine
Tertiary amine
Lactam
Azacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary amine
Amine
Organic nitrogen compound
Organohalogen compound
Organofluoride
Organonitrogen 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	2.34	ALOGPS
logP	1.35	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.56	ChemAxon
pKa (Strongest Basic)	7.87	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.28 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	112.36 m³·mol⁻¹	ChemAxon
Polarizability	42.46 Å³	ChemAxon
Number of Rings	5	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+H]+	190.043	30932474
DeepCCS	[M-H]-	187.668	30932474
DeepCCS	[M-2H]-	221.996	30932474
DeepCCS	[M+Na]+	197.204	30932474
AllCCS	[M+H]+	194.0	32859911
AllCCS	[M+H-H2O]+	191.3	32859911
AllCCS	[M+NH4]+	196.4	32859911
AllCCS	[M+Na]+	197.1	32859911
AllCCS	[M-H]-	194.3	32859911
AllCCS	[M+Na-2H]-	193.9	32859911
AllCCS	[M+HCOO]-	193.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dovitinib	CN1CCN(CC1)C1=CC=C2N=C(NC2=C1)C1=C(N)C2=C(NC1=O)C=CC=C2F	4333.2	Standard polar	33892256
Dovitinib	CN1CCN(CC1)C1=CC=C2N=C(NC2=C1)C1=C(N)C2=C(NC1=O)C=CC=C2F	3488.3	Standard non polar	33892256
Dovitinib	CN1CCN(CC1)C1=CC=C2N=C(NC2=C1)C1=C(N)C2=C(NC1=O)C=CC=C2F	4303.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dovitinib,1TMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=C(N[Si](C)(C)C)C5=C(F)C=CC=C5[NH]C4=O)[NH]C3=C2)CC1	3837.3	Semi standard non polar	33892256
Dovitinib,1TMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=C(N[Si](C)(C)C)C5=C(F)C=CC=C5[NH]C4=O)[NH]C3=C2)CC1	3550.4	Standard non polar	33892256
Dovitinib,1TMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=C(N[Si](C)(C)C)C5=C(F)C=CC=C5[NH]C4=O)[NH]C3=C2)CC1	4650.1	Standard polar	33892256
Dovitinib,1TMS,isomer #2	CN1CCN(C2=CC=C3N=C(C4=C(N)C5=C(F)C=CC=C5[NH]C4=O)N([Si](C)(C)C)C3=C2)CC1	3839.7	Semi standard non polar	33892256
Dovitinib,1TMS,isomer #2	CN1CCN(C2=CC=C3N=C(C4=C(N)C5=C(F)C=CC=C5[NH]C4=O)N([Si](C)(C)C)C3=C2)CC1	3408.9	Standard non polar	33892256
Dovitinib,1TMS,isomer #2	CN1CCN(C2=CC=C3N=C(C4=C(N)C5=C(F)C=CC=C5[NH]C4=O)N([Si](C)(C)C)C3=C2)CC1	4844.9	Standard polar	33892256
Dovitinib,1TMS,isomer #3	CN1CCN(C2=CC=C3N=C(C4=C(N)C5=C(F)C=CC=C5N([Si](C)(C)C)C4=O)[NH]C3=C2)CC1	3812.8	Semi standard non polar	33892256
Dovitinib,1TMS,isomer #3	CN1CCN(C2=CC=C3N=C(C4=C(N)C5=C(F)C=CC=C5N([Si](C)(C)C)C4=O)[NH]C3=C2)CC1	3400.3	Standard non polar	33892256
Dovitinib,1TMS,isomer #3	CN1CCN(C2=CC=C3N=C(C4=C(N)C5=C(F)C=CC=C5N([Si](C)(C)C)C4=O)[NH]C3=C2)CC1	4847.8	Standard polar	33892256
Dovitinib,2TMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=C(N([Si](C)(C)C)[Si](C)(C)C)C5=C(F)C=CC=C5[NH]C4=O)[NH]C3=C2)CC1	3694.1	Semi standard non polar	33892256
Dovitinib,2TMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=C(N([Si](C)(C)C)[Si](C)(C)C)C5=C(F)C=CC=C5[NH]C4=O)[NH]C3=C2)CC1	3653.1	Standard non polar	33892256
Dovitinib,2TMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=C(N([Si](C)(C)C)[Si](C)(C)C)C5=C(F)C=CC=C5[NH]C4=O)[NH]C3=C2)CC1	4459.4	Standard polar	33892256
Dovitinib,2TMS,isomer #2	CN1CCN(C2=CC=C3N=C(C4=C(N[Si](C)(C)C)C5=C(F)C=CC=C5N([Si](C)(C)C)C4=O)[NH]C3=C2)CC1	3829.6	Semi standard non polar	33892256
Dovitinib,2TMS,isomer #2	CN1CCN(C2=CC=C3N=C(C4=C(N[Si](C)(C)C)C5=C(F)C=CC=C5N([Si](C)(C)C)C4=O)[NH]C3=C2)CC1	3518.7	Standard non polar	33892256
Dovitinib,2TMS,isomer #2	CN1CCN(C2=CC=C3N=C(C4=C(N[Si](C)(C)C)C5=C(F)C=CC=C5N([Si](C)(C)C)C4=O)[NH]C3=C2)CC1	4419.3	Standard polar	33892256
Dovitinib,2TMS,isomer #3	CN1CCN(C2=CC=C3N=C(C4=C(N[Si](C)(C)C)C5=C(F)C=CC=C5[NH]C4=O)N([Si](C)(C)C)C3=C2)CC1	3796.0	Semi standard non polar	33892256
Dovitinib,2TMS,isomer #3	CN1CCN(C2=CC=C3N=C(C4=C(N[Si](C)(C)C)C5=C(F)C=CC=C5[NH]C4=O)N([Si](C)(C)C)C3=C2)CC1	3513.2	Standard non polar	33892256
Dovitinib,2TMS,isomer #3	CN1CCN(C2=CC=C3N=C(C4=C(N[Si](C)(C)C)C5=C(F)C=CC=C5[NH]C4=O)N([Si](C)(C)C)C3=C2)CC1	4419.8	Standard polar	33892256
Dovitinib,2TMS,isomer #4	CN1CCN(C2=CC=C3N=C(C4=C(N)C5=C(F)C=CC=C5N([Si](C)(C)C)C4=O)N([Si](C)(C)C)C3=C2)CC1	3819.2	Semi standard non polar	33892256
Dovitinib,2TMS,isomer #4	CN1CCN(C2=CC=C3N=C(C4=C(N)C5=C(F)C=CC=C5N([Si](C)(C)C)C4=O)N([Si](C)(C)C)C3=C2)CC1	3379.4	Standard non polar	33892256
Dovitinib,2TMS,isomer #4	CN1CCN(C2=CC=C3N=C(C4=C(N)C5=C(F)C=CC=C5N([Si](C)(C)C)C4=O)N([Si](C)(C)C)C3=C2)CC1	4631.1	Standard polar	33892256
Dovitinib,3TMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=C(N([Si](C)(C)C)[Si](C)(C)C)C5=C(F)C=CC=C5N([Si](C)(C)C)C4=O)[NH]C3=C2)CC1	3754.6	Semi standard non polar	33892256
Dovitinib,3TMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=C(N([Si](C)(C)C)[Si](C)(C)C)C5=C(F)C=CC=C5N([Si](C)(C)C)C4=O)[NH]C3=C2)CC1	3642.7	Standard non polar	33892256
Dovitinib,3TMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=C(N([Si](C)(C)C)[Si](C)(C)C)C5=C(F)C=CC=C5N([Si](C)(C)C)C4=O)[NH]C3=C2)CC1	4229.9	Standard polar	33892256
Dovitinib,3TMS,isomer #2	CN1CCN(C2=CC=C3N=C(C4=C(N([Si](C)(C)C)[Si](C)(C)C)C5=C(F)C=CC=C5[NH]C4=O)N([Si](C)(C)C)C3=C2)CC1	3718.4	Semi standard non polar	33892256
Dovitinib,3TMS,isomer #2	CN1CCN(C2=CC=C3N=C(C4=C(N([Si](C)(C)C)[Si](C)(C)C)C5=C(F)C=CC=C5[NH]C4=O)N([Si](C)(C)C)C3=C2)CC1	3635.5	Standard non polar	33892256
Dovitinib,3TMS,isomer #2	CN1CCN(C2=CC=C3N=C(C4=C(N([Si](C)(C)C)[Si](C)(C)C)C5=C(F)C=CC=C5[NH]C4=O)N([Si](C)(C)C)C3=C2)CC1	4214.1	Standard polar	33892256
Dovitinib,3TMS,isomer #3	CN1CCN(C2=CC=C3N=C(C4=C(N[Si](C)(C)C)C5=C(F)C=CC=C5N([Si](C)(C)C)C4=O)N([Si](C)(C)C)C3=C2)CC1	3843.1	Semi standard non polar	33892256
Dovitinib,3TMS,isomer #3	CN1CCN(C2=CC=C3N=C(C4=C(N[Si](C)(C)C)C5=C(F)C=CC=C5N([Si](C)(C)C)C4=O)N([Si](C)(C)C)C3=C2)CC1	3497.0	Standard non polar	33892256
Dovitinib,3TMS,isomer #3	CN1CCN(C2=CC=C3N=C(C4=C(N[Si](C)(C)C)C5=C(F)C=CC=C5N([Si](C)(C)C)C4=O)N([Si](C)(C)C)C3=C2)CC1	4182.5	Standard polar	33892256
Dovitinib,4TMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=C(N([Si](C)(C)C)[Si](C)(C)C)C5=C(F)C=CC=C5N([Si](C)(C)C)C4=O)N([Si](C)(C)C)C3=C2)CC1	3812.7	Semi standard non polar	33892256
Dovitinib,4TMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=C(N([Si](C)(C)C)[Si](C)(C)C)C5=C(F)C=CC=C5N([Si](C)(C)C)C4=O)N([Si](C)(C)C)C3=C2)CC1	3633.0	Standard non polar	33892256
Dovitinib,4TMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=C(N([Si](C)(C)C)[Si](C)(C)C)C5=C(F)C=CC=C5N([Si](C)(C)C)C4=O)N([Si](C)(C)C)C3=C2)CC1	4006.7	Standard polar	33892256
Dovitinib,1TBDMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=C(N[Si](C)(C)C(C)(C)C)C5=C(F)C=CC=C5[NH]C4=O)[NH]C3=C2)CC1	4070.1	Semi standard non polar	33892256
Dovitinib,1TBDMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=C(N[Si](C)(C)C(C)(C)C)C5=C(F)C=CC=C5[NH]C4=O)[NH]C3=C2)CC1	3776.8	Standard non polar	33892256
Dovitinib,1TBDMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=C(N[Si](C)(C)C(C)(C)C)C5=C(F)C=CC=C5[NH]C4=O)[NH]C3=C2)CC1	4720.7	Standard polar	33892256
Dovitinib,1TBDMS,isomer #2	CN1CCN(C2=CC=C3N=C(C4=C(N)C5=C(F)C=CC=C5[NH]C4=O)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	3990.8	Semi standard non polar	33892256
Dovitinib,1TBDMS,isomer #2	CN1CCN(C2=CC=C3N=C(C4=C(N)C5=C(F)C=CC=C5[NH]C4=O)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	3611.4	Standard non polar	33892256
Dovitinib,1TBDMS,isomer #2	CN1CCN(C2=CC=C3N=C(C4=C(N)C5=C(F)C=CC=C5[NH]C4=O)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	4865.2	Standard polar	33892256
Dovitinib,1TBDMS,isomer #3	CN1CCN(C2=CC=C3N=C(C4=C(N)C5=C(F)C=CC=C5N([Si](C)(C)C(C)(C)C)C4=O)[NH]C3=C2)CC1	3993.8	Semi standard non polar	33892256
Dovitinib,1TBDMS,isomer #3	CN1CCN(C2=CC=C3N=C(C4=C(N)C5=C(F)C=CC=C5N([Si](C)(C)C(C)(C)C)C4=O)[NH]C3=C2)CC1	3621.8	Standard non polar	33892256
Dovitinib,1TBDMS,isomer #3	CN1CCN(C2=CC=C3N=C(C4=C(N)C5=C(F)C=CC=C5N([Si](C)(C)C(C)(C)C)C4=O)[NH]C3=C2)CC1	4870.5	Standard polar	33892256
Dovitinib,2TBDMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C5=C(F)C=CC=C5[NH]C4=O)[NH]C3=C2)CC1	4069.3	Semi standard non polar	33892256
Dovitinib,2TBDMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C5=C(F)C=CC=C5[NH]C4=O)[NH]C3=C2)CC1	4045.3	Standard non polar	33892256
Dovitinib,2TBDMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C5=C(F)C=CC=C5[NH]C4=O)[NH]C3=C2)CC1	4552.3	Standard polar	33892256
Dovitinib,2TBDMS,isomer #2	CN1CCN(C2=CC=C3N=C(C4=C(N[Si](C)(C)C(C)(C)C)C5=C(F)C=CC=C5N([Si](C)(C)C(C)(C)C)C4=O)[NH]C3=C2)CC1	4185.6	Semi standard non polar	33892256
Dovitinib,2TBDMS,isomer #2	CN1CCN(C2=CC=C3N=C(C4=C(N[Si](C)(C)C(C)(C)C)C5=C(F)C=CC=C5N([Si](C)(C)C(C)(C)C)C4=O)[NH]C3=C2)CC1	3961.6	Standard non polar	33892256
Dovitinib,2TBDMS,isomer #2	CN1CCN(C2=CC=C3N=C(C4=C(N[Si](C)(C)C(C)(C)C)C5=C(F)C=CC=C5N([Si](C)(C)C(C)(C)C)C4=O)[NH]C3=C2)CC1	4526.2	Standard polar	33892256
Dovitinib,2TBDMS,isomer #3	CN1CCN(C2=CC=C3N=C(C4=C(N[Si](C)(C)C(C)(C)C)C5=C(F)C=CC=C5[NH]C4=O)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	4148.3	Semi standard non polar	33892256
Dovitinib,2TBDMS,isomer #3	CN1CCN(C2=CC=C3N=C(C4=C(N[Si](C)(C)C(C)(C)C)C5=C(F)C=CC=C5[NH]C4=O)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	3943.2	Standard non polar	33892256
Dovitinib,2TBDMS,isomer #3	CN1CCN(C2=CC=C3N=C(C4=C(N[Si](C)(C)C(C)(C)C)C5=C(F)C=CC=C5[NH]C4=O)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	4522.3	Standard polar	33892256
Dovitinib,2TBDMS,isomer #4	CN1CCN(C2=CC=C3N=C(C4=C(N)C5=C(F)C=CC=C5N([Si](C)(C)C(C)(C)C)C4=O)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	4131.6	Semi standard non polar	33892256
Dovitinib,2TBDMS,isomer #4	CN1CCN(C2=CC=C3N=C(C4=C(N)C5=C(F)C=CC=C5N([Si](C)(C)C(C)(C)C)C4=O)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	3818.1	Standard non polar	33892256
Dovitinib,2TBDMS,isomer #4	CN1CCN(C2=CC=C3N=C(C4=C(N)C5=C(F)C=CC=C5N([Si](C)(C)C(C)(C)C)C4=O)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	4655.3	Standard polar	33892256
Dovitinib,3TBDMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C5=C(F)C=CC=C5N([Si](C)(C)C(C)(C)C)C4=O)[NH]C3=C2)CC1	4256.7	Semi standard non polar	33892256
Dovitinib,3TBDMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C5=C(F)C=CC=C5N([Si](C)(C)C(C)(C)C)C4=O)[NH]C3=C2)CC1	4275.0	Standard non polar	33892256
Dovitinib,3TBDMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C5=C(F)C=CC=C5N([Si](C)(C)C(C)(C)C)C4=O)[NH]C3=C2)CC1	4379.7	Standard polar	33892256
Dovitinib,3TBDMS,isomer #2	CN1CCN(C2=CC=C3N=C(C4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C5=C(F)C=CC=C5[NH]C4=O)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	4224.0	Semi standard non polar	33892256
Dovitinib,3TBDMS,isomer #2	CN1CCN(C2=CC=C3N=C(C4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C5=C(F)C=CC=C5[NH]C4=O)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	4247.8	Standard non polar	33892256
Dovitinib,3TBDMS,isomer #2	CN1CCN(C2=CC=C3N=C(C4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C5=C(F)C=CC=C5[NH]C4=O)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	4371.2	Standard polar	33892256
Dovitinib,3TBDMS,isomer #3	CN1CCN(C2=CC=C3N=C(C4=C(N[Si](C)(C)C(C)(C)C)C5=C(F)C=CC=C5N([Si](C)(C)C(C)(C)C)C4=O)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	4321.2	Semi standard non polar	33892256
Dovitinib,3TBDMS,isomer #3	CN1CCN(C2=CC=C3N=C(C4=C(N[Si](C)(C)C(C)(C)C)C5=C(F)C=CC=C5N([Si](C)(C)C(C)(C)C)C4=O)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	4172.0	Standard non polar	33892256
Dovitinib,3TBDMS,isomer #3	CN1CCN(C2=CC=C3N=C(C4=C(N[Si](C)(C)C(C)(C)C)C5=C(F)C=CC=C5N([Si](C)(C)C(C)(C)C)C4=O)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	4356.6	Standard polar	33892256
Dovitinib,4TBDMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C5=C(F)C=CC=C5N([Si](C)(C)C(C)(C)C)C4=O)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	4431.2	Semi standard non polar	33892256
Dovitinib,4TBDMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C5=C(F)C=CC=C5N([Si](C)(C)C(C)(C)C)C4=O)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	4454.3	Standard non polar	33892256
Dovitinib,4TBDMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C5=C(F)C=CC=C5N([Si](C)(C)C(C)(C)C)C4=O)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	4221.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dovitinib GC-MS (Non-derivatized) - 70eV, Positive	splash10-0550-1109000000-3fe565fe83f00cece5e6	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dovitinib 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 - Dovitinib 10V, Positive-QTOF	splash10-002f-0009000000-ab42c1ea94e424e92503	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dovitinib 20V, Positive-QTOF	splash10-002f-0039000000-6fc62bdb201c72aeccad	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dovitinib 40V, Positive-QTOF	splash10-0096-4297000000-ec30972e1213b8c1e174	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dovitinib 10V, Negative-QTOF	splash10-0006-1109000000-93b6160bd1dc2f08e093	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dovitinib 20V, Negative-QTOF	splash10-0006-1219000000-484e1cf048850beb3880	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dovitinib 40V, Negative-QTOF	splash10-03fr-2901000000-afd6a0c834106268bb25	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dovitinib 10V, Positive-QTOF	splash10-0006-0009000000-b9e1e6dc62aac289f481	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dovitinib 20V, Positive-QTOF	splash10-0006-0009000000-88855d65bd5a15b6e3d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dovitinib 40V, Positive-QTOF	splash10-0ab9-1009000000-b422138e60b4a566fe37	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dovitinib 10V, Negative-QTOF	splash10-006x-0009000000-7bd8d14fc975c710dd9f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dovitinib 20V, Negative-QTOF	splash10-00dl-0009000000-6255aff734771ca83c65	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dovitinib 40V, Negative-QTOF	splash10-0fki-0019000000-732079f742d26fef4928	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

DB05928

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11530944

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fibroblast growth factor receptor 1

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 Dovitinib (HMDB0251597)

MOL for HMDB0251597 (Dovitinib)

3D MOL for HMDB0251597 (Dovitinib)

3D SDF for HMDB0251597 (Dovitinib)

3D-SDF for HMDB0251597 (Dovitinib)

PDB for HMDB0251597 (Dovitinib)

3D PDB for HMDB0251597 (Dovitinib)

SMILES for HMDB0251597 (Dovitinib)

INCHI for HMDB0251597 (Dovitinib)

Structure for HMDB0251597 (Dovitinib)

3D Structure for HMDB0251597 (Dovitinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra