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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:31:32 UTC

Update Date

2021-09-26 23:15:56 UTC

HMDB ID

HMDB0258783

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Telatinib

Description

4-[({4-[(4-chlorophenyl)amino]furo[2,3-d]pyridazin-7-yl}oxy)methyl]-N-methylpyridine-2-carboxamide belongs to the class of organic compounds known as pyridinecarboxamides. Pyridinecarboxamides are compounds containing a pyridine ring bearing a carboxamide. Based on a literature review very few articles have been published on 4-[({4-[(4-chlorophenyl)amino]furo[2,3-d]pyridazin-7-yl}oxy)methyl]-N-methylpyridine-2-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Telatinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Telatinib 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


  Mrv1652309112122312D          

 29 32  0  0  0  0            999 V2000
    0.4210    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

HMDB0258783
     RDKit          3D
Telatinib
 45 48  0  0  0  0  0  0  0  0999 V2000
   -6.8433    0.0241    2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7053    0.5990    1.4154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1233   -0.0127    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5929   -1.0987   -0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9799    0.6416   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552    0.1023   -1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698    0.7129   -2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069    0.1389   -3.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774   -0.9364   -2.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -0.8447   -2.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    0.2595   -1.4131 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453    0.2804   -0.5909 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907   -0.7905   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940   -0.8104    0.5840 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512    0.2674    1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    1.5543    1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    2.6059    1.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3294    2.3679    2.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0324    3.6892    3.6726 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    1.0868    2.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702    0.0578    2.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0926   -1.9830   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674   -3.2731   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -4.0123   -1.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328   -3.2189   -2.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -2.0002   -1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    1.8940   -1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268    2.4137   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797    1.7930    0.1251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2654   -0.7602    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6586    0.7584    2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5852   -0.4033    3.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074    1.4893    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -0.8086   -1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934   -0.2681   -3.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    0.9069   -3.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -1.7472    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192    1.8221    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278    3.6182    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7029    0.9296    3.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6953   -0.9306    2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -3.6180   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954   -5.0623   -1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444    2.4233   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280    3.3416   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
  7 27  2  0
 27 28  1  0
 28 29  2  0
 29  5  1  0
 26 10  1  0
 21 15  1  0
 26 22  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 27 44  1  0
 28 45  1  0
M  END


  Mrv1652309112122312D          

 29 32  0  0  0  0            999 V2000
    0.4210    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258783

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)C1=NC=CC(COC2=NN=C(NC3=CC=C(Cl)C=C3)C3=C2OC=C3)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16ClN5O3/c1-22-19(27)16-10-12(6-8-23-16)11-29-20-17-15(7-9-28-17)18(25-26-20)24-14-4-2-13(21)3-5-14/h2-10H,11H2,1H3,(H,22,27)(H,24,25)

> <INCHI_KEY>
QFCXANHHBCGMAS-UHFFFAOYSA-N

> <FORMULA>
C20H16ClN5O3

> <MOLECULAR_WEIGHT>
409.83

> <EXACT_MASS>
409.0941671

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
42.014232658539925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[({4-[(4-chlorophenyl)amino]furo[2,3-d]pyridazin-7-yl}oxy)methyl]-N-methylpyridine-2-carboxamide

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
2.9771084599999997

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.253929195483288

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.279079873400693

> <JCHEM_PKA_STRONGEST_BASIC>
1.1177657538368257

> <JCHEM_POLAR_SURFACE_AREA>
102.17

> <JCHEM_REFRACTIVITY>
109.04550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
telatinib

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258783
     RDKit          3D
Telatinib
 45 48  0  0  0  0  0  0  0  0999 V2000
   -6.8433    0.0241    2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7053    0.5990    1.4154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1233   -0.0127    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5929   -1.0987   -0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9799    0.6416   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552    0.1023   -1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698    0.7129   -2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069    0.1389   -3.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774   -0.9364   -2.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -0.8447   -2.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    0.2595   -1.4131 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453    0.2804   -0.5909 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907   -0.7905   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940   -0.8104    0.5840 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512    0.2674    1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    1.5543    1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    2.6059    1.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3294    2.3679    2.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0324    3.6892    3.6726 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    1.0868    2.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702    0.0578    2.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0926   -1.9830   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674   -3.2731   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -4.0123   -1.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328   -3.2189   -2.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -2.0002   -1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    1.8940   -1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268    2.4137   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797    1.7930    0.1251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2654   -0.7602    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6586    0.7584    2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5852   -0.4033    3.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074    1.4893    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -0.8086   -1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934   -0.2681   -3.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    0.9069   -3.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -1.7472    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192    1.8221    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278    3.6182    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7029    0.9296    3.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6953   -0.9306    2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -3.6180   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954   -5.0623   -1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444    2.4233   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280    3.3416   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
  7 27  2  0
 27 28  1  0
 28 29  2  0
 29  5  1  0
 26 10  1  0
 21 15  1  0
 26 22  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 27 44  1  0
 28 45  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.786  11.550   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.120  10.780   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.120   9.240   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.786   8.470   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.453   8.470   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.787   9.240   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.121   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.787   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.453   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.787   4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       7.454   1.540   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       7.454   0.000   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       6.121  -2.310   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.788  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.454  -4.620   0.000  0.00  0.00           C+0
HETATM   29 Cl   UNK     0      11.455  -5.390   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17                                                       
CONECT   22   16   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0258783
HETATM    1  C1  UNL     1      -6.843   0.024   2.105  1.00  0.00           C  
HETATM    2  N1  UNL     1      -5.705   0.599   1.415  1.00  0.00           N  
HETATM    3  C2  UNL     1      -5.123  -0.013   0.278  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.593  -1.099  -0.172  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.980   0.642  -0.350  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.355   0.102  -1.469  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.270   0.713  -2.073  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.607   0.139  -3.273  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.777  -0.936  -2.898  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.293  -0.845  -2.030  1.00  0.00           C  
HETATM   11  N2  UNL     1       0.710   0.259  -1.413  1.00  0.00           N  
HETATM   12  N3  UNL     1       1.745   0.280  -0.591  1.00  0.00           N  
HETATM   13  C8  UNL     1       2.491  -0.790  -0.281  1.00  0.00           C  
HETATM   14  N4  UNL     1       3.594  -0.810   0.584  1.00  0.00           N  
HETATM   15  C9  UNL     1       4.151   0.267   1.303  1.00  0.00           C  
HETATM   16  C10 UNL     1       3.674   1.554   1.265  1.00  0.00           C  
HETATM   17  C11 UNL     1       4.237   2.606   1.980  1.00  0.00           C  
HETATM   18  C12 UNL     1       5.329   2.368   2.776  1.00  0.00           C  
HETATM   19 CL1  UNL     1       6.032   3.689   3.673  1.00  0.00          CL  
HETATM   20  C13 UNL     1       5.834   1.087   2.838  1.00  0.00           C  
HETATM   21  C14 UNL     1       5.270   0.058   2.127  1.00  0.00           C  
HETATM   22  C15 UNL     1       2.093  -1.983  -0.905  1.00  0.00           C  
HETATM   23  C16 UNL     1       2.567  -3.273  -0.866  1.00  0.00           C  
HETATM   24  C17 UNL     1       1.738  -4.012  -1.713  1.00  0.00           C  
HETATM   25  O3  UNL     1       0.833  -3.219  -2.221  1.00  0.00           O  
HETATM   26  C18 UNL     1       1.023  -2.000  -1.754  1.00  0.00           C  
HETATM   27  C19 UNL     1      -1.786   1.894  -1.556  1.00  0.00           C  
HETATM   28  C20 UNL     1      -2.427   2.414  -0.437  1.00  0.00           C  
HETATM   29  N5  UNL     1      -3.480   1.793   0.125  1.00  0.00           N  
HETATM   30  H1  UNL     1      -7.265  -0.760   1.413  1.00  0.00           H  
HETATM   31  H2  UNL     1      -7.659   0.758   2.235  1.00  0.00           H  
HETATM   32  H3  UNL     1      -6.585  -0.403   3.076  1.00  0.00           H  
HETATM   33  H4  UNL     1      -5.307   1.489   1.771  1.00  0.00           H  
HETATM   34  H5  UNL     1      -3.726  -0.809  -1.871  1.00  0.00           H  
HETATM   35  H6  UNL     1      -2.393  -0.268  -3.948  1.00  0.00           H  
HETATM   36  H7  UNL     1      -1.074   0.907  -3.861  1.00  0.00           H  
HETATM   37  H8  UNL     1       4.074  -1.747   0.720  1.00  0.00           H  
HETATM   38  H9  UNL     1       2.819   1.822   0.664  1.00  0.00           H  
HETATM   39  H10 UNL     1       3.828   3.618   1.924  1.00  0.00           H  
HETATM   40  H11 UNL     1       6.703   0.930   3.478  1.00  0.00           H  
HETATM   41  H12 UNL     1       5.695  -0.931   2.203  1.00  0.00           H  
HETATM   42  H13 UNL     1       3.399  -3.618  -0.300  1.00  0.00           H  
HETATM   43  H14 UNL     1       1.795  -5.062  -1.940  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.944   2.423  -1.981  1.00  0.00           H  
HETATM   45  H16 UNL     1      -2.028   3.342  -0.050  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33
CONECT    3    4    4    5
CONECT    5    6    6   29
CONECT    6    7   34
CONECT    7    8   27   27
CONECT    8    9   35   36
CONECT    9   10
CONECT   10   11   11   26
CONECT   11   12
CONECT   12   13   13
CONECT   13   14   22
CONECT   14   15   37
CONECT   15   16   16   21
CONECT   16   17   38
CONECT   17   18   18   39
CONECT   18   19   20
CONECT   20   21   21   40
CONECT   21   41
CONECT   22   23   26   26
CONECT   23   24   24   42
CONECT   24   25   43
CONECT   25   26
CONECT   27   28   44
CONECT   28   29   29   45
END

HMDB0258783
     RDKit          3D
Telatinib
 45 48  0  0  0  0  0  0  0  0999 V2000
   -6.8433    0.0241    2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7053    0.5990    1.4154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1233   -0.0127    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5929   -1.0987   -0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9799    0.6416   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552    0.1023   -1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698    0.7129   -2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069    0.1389   -3.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774   -0.9364   -2.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -0.8447   -2.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    0.2595   -1.4131 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453    0.2804   -0.5909 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907   -0.7905   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940   -0.8104    0.5840 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512    0.2674    1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    1.5543    1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    2.6059    1.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3294    2.3679    2.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0324    3.6892    3.6726 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    1.0868    2.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702    0.0578    2.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0926   -1.9830   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674   -3.2731   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -4.0123   -1.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328   -3.2189   -2.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -2.0002   -1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    1.8940   -1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268    2.4137   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797    1.7930    0.1251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2654   -0.7602    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6586    0.7584    2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5852   -0.4033    3.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074    1.4893    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -0.8086   -1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934   -0.2681   -3.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    0.9069   -3.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -1.7472    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192    1.8221    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278    3.6182    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7029    0.9296    3.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6953   -0.9306    2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -3.6180   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954   -5.0623   -1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444    2.4233   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280    3.3416   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
  7 27  2  0
 27 28  1  0
 28 29  2  0
 29  5  1  0
 26 10  1  0
 21 15  1  0
 26 22  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 27 44  1  0
 28 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(((4-((4-Chlorphenyl)amino)furo(2,3-D)pyridazin-7-yl)oxy)methyl)-N-methylpyridine-2-carboxamide	MeSH

Chemical Formula

C₂₀H₁₆ClN₅O₃

Average Molecular Weight

409.83

Monoisotopic Molecular Weight

409.0941671

IUPAC Name

4-[({4-[(4-chlorophenyl)amino]furo[2,3-d]pyridazin-7-yl}oxy)methyl]-N-methylpyridine-2-carboxamide

Traditional Name

telatinib

CAS Registry Number

Not Available

SMILES

CNC(=O)C1=NC=CC(COC2=NN=C(NC3=CC=C(Cl)C=C3)C3=C2OC=C3)=C1

InChI Identifier

InChI=1S/C20H16ClN5O3/c1-22-19(27)16-10-12(6-8-23-16)11-29-20-17-15(7-9-28-17)18(25-26-20)24-14-4-2-13(21)3-5-14/h2-10H,11H2,1H3,(H,22,27)(H,24,25)

InChI Key

QFCXANHHBCGMAS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinecarboxamides. Pyridinecarboxamides are compounds containing a pyridine ring bearing a carboxamide.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxamides

Alternative Parents

Substituents

Pyridinecarboxamide
2-heteroaryl carboxamide
Aniline or substituted anilines
Alkyl aryl ether
Aminopyridazine
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Imidolactam
Benzenoid
Pyridazine
Heteroaromatic compound
Furan
Carboxamide group
Secondary carboxylic acid amide
Ether
Azacycle
Carboxylic acid derivative
Oxacycle
Organohalogen compound
Organooxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organochloride
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	3.79	ALOGPS
logP	2.98	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	14.28	ChemAxon
pKa (Strongest Basic)	1.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.17 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	109.05 m³·mol⁻¹	ChemAxon
Polarizability	42.01 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	204.019	30932474
DeepCCS	[M-H]-	201.661	30932474
DeepCCS	[M-2H]-	235.51	30932474
DeepCCS	[M+Na]+	210.739	30932474
AllCCS	[M+H]+	194.7	32859911
AllCCS	[M+H-H2O]+	192.1	32859911
AllCCS	[M+NH4]+	197.0	32859911
AllCCS	[M+Na]+	197.7	32859911
AllCCS	[M-H]-	192.0	32859911
AllCCS	[M+Na-2H]-	191.6	32859911
AllCCS	[M+HCOO]-	191.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Telatinib	CNC(=O)C1=NC=CC(COC2=NN=C(NC3=CC=C(Cl)C=C3)C3=C2OC=C3)=C1	4717.0	Standard polar	33892256
Telatinib	CNC(=O)C1=NC=CC(COC2=NN=C(NC3=CC=C(Cl)C=C3)C3=C2OC=C3)=C1	3545.2	Standard non polar	33892256
Telatinib	CNC(=O)C1=NC=CC(COC2=NN=C(NC3=CC=C(Cl)C=C3)C3=C2OC=C3)=C1	3933.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Telatinib,1TMS,isomer #1	CN(C(=O)C1=CC(COC2=NN=C(NC3=CC=C(Cl)C=C3)C3=C2OC=C3)=CC=N1)[Si](C)(C)C	3690.7	Semi standard non polar	33892256
Telatinib,1TMS,isomer #1	CN(C(=O)C1=CC(COC2=NN=C(NC3=CC=C(Cl)C=C3)C3=C2OC=C3)=CC=N1)[Si](C)(C)C	3321.6	Standard non polar	33892256
Telatinib,1TMS,isomer #1	CN(C(=O)C1=CC(COC2=NN=C(NC3=CC=C(Cl)C=C3)C3=C2OC=C3)=CC=N1)[Si](C)(C)C	5509.5	Standard polar	33892256
Telatinib,1TMS,isomer #2	CNC(=O)C1=CC(COC2=NN=C(N(C3=CC=C(Cl)C=C3)[Si](C)(C)C)C3=C2OC=C3)=CC=N1	3488.8	Semi standard non polar	33892256
Telatinib,1TMS,isomer #2	CNC(=O)C1=CC(COC2=NN=C(N(C3=CC=C(Cl)C=C3)[Si](C)(C)C)C3=C2OC=C3)=CC=N1	3265.4	Standard non polar	33892256
Telatinib,1TMS,isomer #2	CNC(=O)C1=CC(COC2=NN=C(N(C3=CC=C(Cl)C=C3)[Si](C)(C)C)C3=C2OC=C3)=CC=N1	5428.0	Standard polar	33892256
Telatinib,2TMS,isomer #1	CN(C(=O)C1=CC(COC2=NN=C(N(C3=CC=C(Cl)C=C3)[Si](C)(C)C)C3=C2OC=C3)=CC=N1)[Si](C)(C)C	3512.8	Semi standard non polar	33892256
Telatinib,2TMS,isomer #1	CN(C(=O)C1=CC(COC2=NN=C(N(C3=CC=C(Cl)C=C3)[Si](C)(C)C)C3=C2OC=C3)=CC=N1)[Si](C)(C)C	3191.9	Standard non polar	33892256
Telatinib,2TMS,isomer #1	CN(C(=O)C1=CC(COC2=NN=C(N(C3=CC=C(Cl)C=C3)[Si](C)(C)C)C3=C2OC=C3)=CC=N1)[Si](C)(C)C	4696.7	Standard polar	33892256
Telatinib,1TBDMS,isomer #1	CN(C(=O)C1=CC(COC2=NN=C(NC3=CC=C(Cl)C=C3)C3=C2OC=C3)=CC=N1)[Si](C)(C)C(C)(C)C	3902.5	Semi standard non polar	33892256
Telatinib,1TBDMS,isomer #1	CN(C(=O)C1=CC(COC2=NN=C(NC3=CC=C(Cl)C=C3)C3=C2OC=C3)=CC=N1)[Si](C)(C)C(C)(C)C	3466.3	Standard non polar	33892256
Telatinib,1TBDMS,isomer #1	CN(C(=O)C1=CC(COC2=NN=C(NC3=CC=C(Cl)C=C3)C3=C2OC=C3)=CC=N1)[Si](C)(C)C(C)(C)C	5530.2	Standard polar	33892256
Telatinib,1TBDMS,isomer #2	CNC(=O)C1=CC(COC2=NN=C(N(C3=CC=C(Cl)C=C3)[Si](C)(C)C(C)(C)C)C3=C2OC=C3)=CC=N1	3678.6	Semi standard non polar	33892256
Telatinib,1TBDMS,isomer #2	CNC(=O)C1=CC(COC2=NN=C(N(C3=CC=C(Cl)C=C3)[Si](C)(C)C(C)(C)C)C3=C2OC=C3)=CC=N1	3407.9	Standard non polar	33892256
Telatinib,1TBDMS,isomer #2	CNC(=O)C1=CC(COC2=NN=C(N(C3=CC=C(Cl)C=C3)[Si](C)(C)C(C)(C)C)C3=C2OC=C3)=CC=N1	5357.8	Standard polar	33892256
Telatinib,2TBDMS,isomer #1	CN(C(=O)C1=CC(COC2=NN=C(N(C3=CC=C(Cl)C=C3)[Si](C)(C)C(C)(C)C)C3=C2OC=C3)=CC=N1)[Si](C)(C)C(C)(C)C	3897.6	Semi standard non polar	33892256
Telatinib,2TBDMS,isomer #1	CN(C(=O)C1=CC(COC2=NN=C(N(C3=CC=C(Cl)C=C3)[Si](C)(C)C(C)(C)C)C3=C2OC=C3)=CC=N1)[Si](C)(C)C(C)(C)C	3467.5	Standard non polar	33892256
Telatinib,2TBDMS,isomer #1	CN(C(=O)C1=CC(COC2=NN=C(N(C3=CC=C(Cl)C=C3)[Si](C)(C)C(C)(C)C)C3=C2OC=C3)=CC=N1)[Si](C)(C)C(C)(C)C	4733.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Telatinib GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fi0-5947000000-d67f9161338de5419fc2	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Telatinib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7984603

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 Telatinib (HMDB0258783)

MOL for HMDB0258783 (Telatinib)

3D MOL for HMDB0258783 (Telatinib)

3D SDF for HMDB0258783 (Telatinib)

3D-SDF for HMDB0258783 (Telatinib)

PDB for HMDB0258783 (Telatinib)

3D PDB for HMDB0258783 (Telatinib)

SMILES for HMDB0258783 (Telatinib)

INCHI for HMDB0258783 (Telatinib)

Structure for HMDB0258783 (Telatinib)

3D Structure for HMDB0258783 (Telatinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra