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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:19:31 UTC

Update Date

2021-09-26 23:05:01 UTC

HMDB ID

HMDB0252437

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Foretinib

Description

Foretinib, also known as exel 2880 or XL880 CPD, belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Based on a literature review a significant number of articles have been published on Foretinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Foretinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Foretinib 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 05031423092D          

 46 51  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    6.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    5.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660    6.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    5.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911    4.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45 31  1  0  0  0  0
 46 28  1  0  0  0  0
 46 29  1  0  0  0  0
M  END

HMDB0252437
     RDKit          3D
Foretinib
 80 85  0  0  0  0  0  0  0  0999 V2000
   -1.6205    2.3825    1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    1.7439    1.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9911    0.3670    1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821   -0.4608    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -1.8450    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391   -2.6625    1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6078   -2.1494    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
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 46 80  1  0
M  END


  Mrv0541 05031423092D          

 46 51  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    6.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1660    6.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    6.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227    5.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    4.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733    7.1765    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547    5.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362    3.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    3.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  2  1  0  0  0  0
 16  2  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 22  3  2  0  0  0  0
 22  4  1  0  0  0  0
 23  5  2  0  0  0  0
 23  6  1  0  0  0  0
 24  7  1  0  0  0  0
 24 19  2  0  0  0  0
 25 20  2  0  0  0  0
 26 19  1  0  0  0  0
 27 21  2  0  0  0  0
 27 25  1  0  0  0  0
 28  9  2  0  0  0  0
 28 25  1  0  0  0  0
 29  8  1  0  0  0  0
 29 26  2  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 31 30  2  0  0  0  0
 34 10  1  0  0  0  0
 34 11  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 22  1  0  0  0  0
 36 26  1  0  0  0  0
 37 12  2  0  0  0  0
 37 27  1  0  0  0  0
 38 23  1  0  0  0  0
 38 32  1  0  0  0  0
 39 24  1  4  0  0  0
 39 33  2  0  0  0  0
 40 13  1  0  0  0  0
 40 14  1  0  0  0  0
 40 15  1  0  0  0  0
 41 32  2  0  0  0  0
 42 33  1  0  0  0  0
 43  1  1  0  0  0  0
 43 30  1  0  0  0  0
 44 17  1  0  0  0  0
 44 18  1  0  0  0  0
 45 16  1  0  0  0  0
 45 31  1  0  0  0  0
 46 28  1  0  0  0  0
 46 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252437

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OCCCN2CCOCC2)C=C2N=CC=C(OC3=C(F)C=C(C=C3)N=C(O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)

> <INCHI_KEY>
CXQHYVUVSFXTMY-UHFFFAOYSA-N

> <FORMULA>
C34H34F2N4O6

> <MOLECULAR_WEIGHT>
632.6538

> <EXACT_MASS>
632.24464125

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
65.04123537044171

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-fluoro-4-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinolin-4-yl}oxy)phenyl]-1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboximidic acid

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
3.175135360274904

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.176881810806297

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.590086598020476

> <JCHEM_PKA_STRONGEST_BASIC>
6.882083553992552

> <JCHEM_POLAR_SURFACE_AREA>
114.74000000000002

> <JCHEM_REFRACTIVITY>
169.05110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-fluoro-4-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinolin-4-yl}oxy)phenyl]-1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252437
     RDKit          3D
Foretinib
 80 85  0  0  0  0  0  0  0  0999 V2000
   -1.6205    2.3825    1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    1.7439    1.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9911    0.3670    1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821   -0.4608    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -1.8450    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391   -2.6625    1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -2.0090    1.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -2.1494    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550   -3.3102    1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331   -3.2911    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543   -2.1228    0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8645   -2.0786    0.9555 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5215   -1.8097   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7899   -1.5637   -1.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9929   -1.7674   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828   -0.4168   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8567   -0.3949   -0.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7620    0.6840   -0.7597 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1796    1.9939   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765    2.3980   -0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8352    3.7145   -1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9109    4.6353   -1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2670    5.8786   -2.0772 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6033    4.2321   -1.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469    2.9477   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7646   -2.9370   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7451   -2.5770    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198   -0.9576    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664   -0.9590    1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179    0.2079    1.0653 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -4.0459    1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138   -4.5412    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066   -3.7719    1.3599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366   -2.4258    1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612   -1.5937    1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361   -0.2172    1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418    0.6125    1.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6176    0.0115    1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7378    1.0088    1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8259    1.9232    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0192    1.2091   -0.8577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3191    0.5770   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0350    0.7422   -2.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1613    2.0660   -2.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1870    2.8865   -2.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8577    2.1852   -1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    1.9018    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502    3.4452    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    2.3670    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013   -0.0336    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -4.2536    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638   -4.2329    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -1.6715   -2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072    0.4819   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2753    1.7580   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8875    4.0082   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792    4.9715   -2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214    2.6495   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7512   -2.8014   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2099   -3.8416   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6946   -2.1617    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1476   -3.2775    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697   -0.0033    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -4.7059    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090   -5.6293    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3350   -2.0326    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6952   -0.6960    2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7255   -0.6266    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5190    1.6692    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7048    0.5325    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8839    2.5002    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6336    2.6519    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9811    0.8580   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1271   -0.5276   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0784    0.3714   -2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6283    0.1059   -3.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0600    3.7603   -2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5744    3.2660   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5890    1.7520   -2.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1227    2.9452   -1.5815 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 15 26  1  0
 26 27  1  0
 11 28  1  0
 28 29  2  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 36  3  1  0
 46 41  1  0
 34  5  1  0
 29  8  1  0
 27 15  1  0
 25 19  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  9 51  1  0
 10 52  1  0
 14 53  1  0
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 35 66  1  0
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 42 73  1  0
 42 74  1  0
 43 75  1  0
 43 76  1  0
 45 77  1  0
 45 78  1  0
 46 79  1  0
 46 80  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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   36  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   37  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1   43                                                            
CONECT    2   13   16                                                       
CONECT    3    5   22                                                       
CONECT    4    6   22                                                       
CONECT    5    3   23                                                       
CONECT    6    4   23                                                       
CONECT    7    8   24                                                       
CONECT    8    7   29                                                       
CONECT    9   12   28                                                       
CONECT   10   11   34                                                       
CONECT   11   10   34                                                       
CONECT   12    9   37                                                       
CONECT   13    2   40                                                       
CONECT   14   17   40                                                       
CONECT   15   18   40                                                       
CONECT   16    2   45                                                       
CONECT   17   14   44                                                       
CONECT   18   15   44                                                       
CONECT   19   24   26                                                       
CONECT   20   25   30                                                       
CONECT   21   27   31                                                       
CONECT   22    3    4   35                                                  
CONECT   23    5    6   38                                                  
CONECT   24    7   19   39                                                  
CONECT   25   20   27   28                                                  
CONECT   26   19   29   36                                                  
CONECT   27   21   25   37                                                  
CONECT   28    9   25   46                                                  
CONECT   29    8   26   46                                                  
CONECT   30   20   31   43                                                  
CONECT   31   21   30   45                                                  
CONECT   32   34   38   41                                                  
CONECT   33   34   39   42                                                  
CONECT   34   10   11   32   33                                             
CONECT   35   22                                                            
CONECT   36   26                                                            
CONECT   37   12   27                                                       
CONECT   38   23   32                                                       
CONECT   39   24   33                                                       
CONECT   40   13   14   15                                                  
CONECT   41   32                                                            
CONECT   42   33                                                            
CONECT   43    1   30                                                       
CONECT   44   17   18                                                       
CONECT   45   16   31                                                       
CONECT   46   28   29                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

COMPND    HMDB0252437
HETATM    1  C1  UNL     1      -1.621   2.382   1.240  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.869   1.744   1.304  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.991   0.367   1.318  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.882  -0.461   1.265  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.010  -1.845   1.278  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.839  -2.662   1.225  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.300  -2.009   1.167  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.608  -2.149   1.116  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.355  -3.310   1.106  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.733  -3.291   1.049  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.454  -2.123   0.999  1.00  0.00           C  
HETATM   12  N1  UNL     1       5.865  -2.079   0.955  1.00  0.00           N  
HETATM   13  C10 UNL     1       6.521  -1.810  -0.128  1.00  0.00           C  
HETATM   14  O3  UNL     1       5.790  -1.564  -1.263  1.00  0.00           O  
HETATM   15  C11 UNL     1       7.993  -1.767  -0.149  1.00  0.00           C  
HETATM   16  C12 UNL     1       8.583  -0.417  -0.480  1.00  0.00           C  
HETATM   17  O4  UNL     1       9.857  -0.395  -0.478  1.00  0.00           O  
HETATM   18  N2  UNL     1       7.762   0.684  -0.760  1.00  0.00           N  
HETATM   19  C13 UNL     1       8.180   1.994  -1.079  1.00  0.00           C  
HETATM   20  C14 UNL     1       9.477   2.398  -1.000  1.00  0.00           C  
HETATM   21  C15 UNL     1       9.835   3.714  -1.341  1.00  0.00           C  
HETATM   22  C16 UNL     1       8.911   4.635  -1.761  1.00  0.00           C  
HETATM   23  F1  UNL     1       9.267   5.879  -2.077  1.00  0.00           F  
HETATM   24  C17 UNL     1       7.603   4.232  -1.842  1.00  0.00           C  
HETATM   25  C18 UNL     1       7.247   2.948  -1.510  1.00  0.00           C  
HETATM   26  C19 UNL     1       8.765  -2.937  -0.638  1.00  0.00           C  
HETATM   27  C20 UNL     1       8.745  -2.577   0.858  1.00  0.00           C  
HETATM   28  C21 UNL     1       3.720  -0.958   1.008  1.00  0.00           C  
HETATM   29  C22 UNL     1       2.366  -0.959   1.063  1.00  0.00           C  
HETATM   30  F2  UNL     1       1.718   0.208   1.065  1.00  0.00           F  
HETATM   31  C23 UNL     1      -1.022  -4.046   1.242  1.00  0.00           C  
HETATM   32  C24 UNL     1      -2.314  -4.541   1.310  1.00  0.00           C  
HETATM   33  N3  UNL     1      -3.407  -3.772   1.360  1.00  0.00           N  
HETATM   34  C25 UNL     1      -3.237  -2.426   1.343  1.00  0.00           C  
HETATM   35  C26 UNL     1      -4.361  -1.594   1.397  1.00  0.00           C  
HETATM   36  C27 UNL     1      -4.236  -0.217   1.384  1.00  0.00           C  
HETATM   37  O5  UNL     1      -5.342   0.612   1.438  1.00  0.00           O  
HETATM   38  C28 UNL     1      -6.618   0.011   1.510  1.00  0.00           C  
HETATM   39  C29 UNL     1      -7.738   1.009   1.569  1.00  0.00           C  
HETATM   40  C30 UNL     1      -7.826   1.923   0.393  1.00  0.00           C  
HETATM   41  N4  UNL     1      -8.019   1.209  -0.858  1.00  0.00           N  
HETATM   42  C31 UNL     1      -9.319   0.577  -0.911  1.00  0.00           C  
HETATM   43  C32 UNL     1     -10.035   0.742  -2.213  1.00  0.00           C  
HETATM   44  O6  UNL     1     -10.161   2.066  -2.611  1.00  0.00           O  
HETATM   45  C33 UNL     1      -9.187   2.887  -2.069  1.00  0.00           C  
HETATM   46  C34 UNL     1      -7.858   2.185  -1.921  1.00  0.00           C  
HETATM   47  H1  UNL     1      -0.869   1.902   1.897  1.00  0.00           H  
HETATM   48  H2  UNL     1      -1.750   3.445   1.582  1.00  0.00           H  
HETATM   49  H3  UNL     1      -1.239   2.367   0.197  1.00  0.00           H  
HETATM   50  H4  UNL     1      -0.901  -0.034   1.212  1.00  0.00           H  
HETATM   51  H5  UNL     1       1.865  -4.254   1.144  1.00  0.00           H  
HETATM   52  H6  UNL     1       4.264  -4.233   1.044  1.00  0.00           H  
HETATM   53  H7  UNL     1       6.077  -1.671  -2.208  1.00  0.00           H  
HETATM   54  H8  UNL     1       6.707   0.482  -0.717  1.00  0.00           H  
HETATM   55  H9  UNL     1      10.275   1.758  -0.678  1.00  0.00           H  
HETATM   56  H10 UNL     1      10.887   4.008  -1.266  1.00  0.00           H  
HETATM   57  H11 UNL     1       6.879   4.971  -2.179  1.00  0.00           H  
HETATM   58  H12 UNL     1       6.221   2.649  -1.581  1.00  0.00           H  
HETATM   59  H13 UNL     1       9.751  -2.801  -1.137  1.00  0.00           H  
HETATM   60  H14 UNL     1       8.210  -3.842  -0.952  1.00  0.00           H  
HETATM   61  H15 UNL     1       9.695  -2.162   1.263  1.00  0.00           H  
HETATM   62  H16 UNL     1       8.148  -3.277   1.486  1.00  0.00           H  
HETATM   63  H17 UNL     1       4.270  -0.003   0.969  1.00  0.00           H  
HETATM   64  H18 UNL     1      -0.186  -4.706   1.204  1.00  0.00           H  
HETATM   65  H19 UNL     1      -2.409  -5.629   1.321  1.00  0.00           H  
HETATM   66  H20 UNL     1      -5.335  -2.033   1.449  1.00  0.00           H  
HETATM   67  H21 UNL     1      -6.695  -0.696   2.355  1.00  0.00           H  
HETATM   68  H22 UNL     1      -6.726  -0.627   0.595  1.00  0.00           H  
HETATM   69  H23 UNL     1      -7.519   1.669   2.463  1.00  0.00           H  
HETATM   70  H24 UNL     1      -8.705   0.532   1.828  1.00  0.00           H  
HETATM   71  H25 UNL     1      -6.884   2.500   0.307  1.00  0.00           H  
HETATM   72  H26 UNL     1      -8.634   2.652   0.599  1.00  0.00           H  
HETATM   73  H27 UNL     1      -9.981   0.858  -0.074  1.00  0.00           H  
HETATM   74  H28 UNL     1      -9.127  -0.528  -0.791  1.00  0.00           H  
HETATM   75  H29 UNL     1     -11.078   0.371  -2.050  1.00  0.00           H  
HETATM   76  H30 UNL     1      -9.628   0.106  -3.027  1.00  0.00           H  
HETATM   77  H31 UNL     1      -9.060   3.760  -2.739  1.00  0.00           H  
HETATM   78  H32 UNL     1      -9.574   3.266  -1.106  1.00  0.00           H  
HETATM   79  H33 UNL     1      -7.589   1.752  -2.886  1.00  0.00           H  
HETATM   80  H34 UNL     1      -7.123   2.945  -1.581  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4    4   36
CONECT    4    5   50
CONECT    5    6    6   34
CONECT    6    7   31
CONECT    7    8
CONECT    8    9    9   29
CONECT    9   10   51
CONECT   10   11   11   52
CONECT   11   12   28
CONECT   12   13   13
CONECT   13   14   15
CONECT   14   53
CONECT   15   16   26   27
CONECT   16   17   17   18
CONECT   18   19   54
CONECT   19   20   20   25
CONECT   20   21   55
CONECT   21   22   22   56
CONECT   22   23   24
CONECT   24   25   25   57
CONECT   25   58
CONECT   26   27   59   60
CONECT   27   61   62
CONECT   28   29   29   63
CONECT   29   30
CONECT   31   32   32   64
CONECT   32   33   65
CONECT   33   34   34
CONECT   34   35
CONECT   35   36   36   66
CONECT   36   37
CONECT   37   38
CONECT   38   39   67   68
CONECT   39   40   69   70
CONECT   40   41   71   72
CONECT   41   42   46
CONECT   42   43   73   74
CONECT   43   44   75   76
CONECT   44   45
CONECT   45   46   77   78
CONECT   46   79   80
END

HMDB0252437
     RDKit          3D
Foretinib
 80 85  0  0  0  0  0  0  0  0999 V2000
   -1.6205    2.3825    1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    1.7439    1.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9911    0.3670    1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821   -0.4608    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -1.8450    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391   -2.6625    1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -2.0090    1.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -2.1494    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550   -3.3102    1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331   -3.2911    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543   -2.1228    0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8645   -2.0786    0.9555 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5215   -1.8097   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7899   -1.5637   -1.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9929   -1.7674   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828   -0.4168   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8567   -0.3949   -0.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7620    0.6840   -0.7597 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1796    1.9939   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765    2.3980   -0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8352    3.7145   -1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9109    4.6353   -1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2670    5.8786   -2.0772 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6033    4.2321   -1.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469    2.9477   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7646   -2.9370   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7451   -2.5770    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198   -0.9576    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664   -0.9590    1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179    0.2079    1.0653 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -4.0459    1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138   -4.5412    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066   -3.7719    1.3599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366   -2.4258    1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612   -1.5937    1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361   -0.2172    1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418    0.6125    1.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6176    0.0115    1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7378    1.0088    1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8259    1.9232    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0192    1.2091   -0.8577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3191    0.5770   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0350    0.7422   -2.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1613    2.0660   -2.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1870    2.8865   -2.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8577    2.1852   -1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    1.9018    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502    3.4452    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    2.3670    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013   -0.0336    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -4.2536    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638   -4.2329    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -1.6715   -2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072    0.4819   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2753    1.7580   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8875    4.0082   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792    4.9715   -2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214    2.6495   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7512   -2.8014   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2099   -3.8416   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6946   -2.1617    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1476   -3.2775    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697   -0.0033    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -4.7059    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090   -5.6293    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3350   -2.0326    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6952   -0.6960    2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7255   -0.6266    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5190    1.6692    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7048    0.5325    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8839    2.5002    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6336    2.6519    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9811    0.8580   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1271   -0.5276   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0784    0.3714   -2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6283    0.1059   -3.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0600    3.7603   -2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5744    3.2660   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5890    1.7520   -2.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1227    2.9452   -1.5815 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 15 26  1  0
 26 27  1  0
 11 28  1  0
 28 29  2  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 36  3  1  0
 46 41  1  0
 34  5  1  0
 29  8  1  0
 27 15  1  0
 25 19  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  9 51  1  0
 10 52  1  0
 14 53  1  0
 18 54  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 31 64  1  0
 32 65  1  0
 35 66  1  0
 38 67  1  0
 38 68  1  0
 39 69  1  0
 39 70  1  0
 40 71  1  0
 40 72  1  0
 42 73  1  0
 42 74  1  0
 43 75  1  0
 43 76  1  0
 45 77  1  0
 45 78  1  0
 46 79  1  0
 46 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
EXEL 2880	MeSH
EXEL-2880	MeSH
XL880 CPD	MeSH
GSK-089GSK-1363089GSK1363089g	ChEMBL
N-[3-Fluoro-4-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinolin-4-yl}oxy)phenyl]-1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboximidate	Generator

Chemical Formula

C₃₄H₃₄F₂N₄O₆

Average Molecular Weight

632.6538

Monoisotopic Molecular Weight

632.24464125

IUPAC Name

N-[3-fluoro-4-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinolin-4-yl}oxy)phenyl]-1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboximidic acid

Traditional Name

N-[3-fluoro-4-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinolin-4-yl}oxy)phenyl]-1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboximidic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OCCCN2CCOCC2)C=C2N=CC=C(OC3=C(F)C=C(C=C3)N=C(O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C2=C1

InChI Identifier

InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)

InChI Key

CXQHYVUVSFXTMY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Quinoline
Anilide
Phenoxy compound
Anisole
Phenol ether
N-arylamide
Alkyl aryl ether
Halobenzene
Fluorobenzene
Oxazinane
Benzenoid
Cyclopropanecarboxylic acid or derivatives
Monocyclic benzene moiety
Morpholine
Aryl halide
Pyridine
Aryl fluoride
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Organoheterocyclic compound
Dialkyl ether
Azacycle
Carboxylic acid derivative
Oxacycle
Organic nitrogen compound
Amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen 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	4.5	ALOGPS
logP	3.18	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.59	ChemAxon
pKa (Strongest Basic)	6.88	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	114.74 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	169.05 m³·mol⁻¹	ChemAxon
Polarizability	65.04 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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]+	245.231	30932474
DeepCCS	[M-H]-	243.406	30932474
DeepCCS	[M-2H]-	276.648	30932474
DeepCCS	[M+Na]+	250.882	30932474
AllCCS	[M+H]+	243.0	32859911
AllCCS	[M+H-H2O]+	242.2	32859911
AllCCS	[M+NH4]+	243.7	32859911
AllCCS	[M+Na]+	243.9	32859911
AllCCS	[M-H]-	224.3	32859911
AllCCS	[M+Na-2H]-	226.3	32859911
AllCCS	[M+HCOO]-	228.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Foretinib	COC1=C(OCCCN2CCOCC2)C=C2N=CC=C(OC3=C(F)C=C(C=C3)N=C(O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C2=C1	5557.3	Standard polar	33892256
Foretinib	COC1=C(OCCCN2CCOCC2)C=C2N=CC=C(OC3=C(F)C=C(C=C3)N=C(O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C2=C1	4459.7	Standard non polar	33892256
Foretinib	COC1=C(OCCCN2CCOCC2)C=C2N=CC=C(OC3=C(F)C=C(C=C3)N=C(O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C2=C1	5067.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Foretinib,2TMS,isomer #1	COC1=CC2=C(OC3=CC=C(N=C(O[Si](C)(C)C)C4(C(=O)N(C5=CC=C(F)C=C5)[Si](C)(C)C)CC4)C=C3F)C=CN=C2C=C1OCCCN1CCOCC1	4720.9	Semi standard non polar	33892256
Foretinib,2TMS,isomer #1	COC1=CC2=C(OC3=CC=C(N=C(O[Si](C)(C)C)C4(C(=O)N(C5=CC=C(F)C=C5)[Si](C)(C)C)CC4)C=C3F)C=CN=C2C=C1OCCCN1CCOCC1	3902.4	Standard non polar	33892256
Foretinib,2TMS,isomer #1	COC1=CC2=C(OC3=CC=C(N=C(O[Si](C)(C)C)C4(C(=O)N(C5=CC=C(F)C=C5)[Si](C)(C)C)CC4)C=C3F)C=CN=C2C=C1OCCCN1CCOCC1	6244.8	Standard polar	33892256
Foretinib,2TBDMS,isomer #1	COC1=CC2=C(OC3=CC=C(N=C(O[Si](C)(C)C(C)(C)C)C4(C(=O)N(C5=CC=C(F)C=C5)[Si](C)(C)C(C)(C)C)CC4)C=C3F)C=CN=C2C=C1OCCCN1CCOCC1	5075.2	Semi standard non polar	33892256
Foretinib,2TBDMS,isomer #1	COC1=CC2=C(OC3=CC=C(N=C(O[Si](C)(C)C(C)(C)C)C4(C(=O)N(C5=CC=C(F)C=C5)[Si](C)(C)C(C)(C)C)CC4)C=C3F)C=CN=C2C=C1OCCCN1CCOCC1	4204.1	Standard non polar	33892256
Foretinib,2TBDMS,isomer #1	COC1=CC2=C(OC3=CC=C(N=C(O[Si](C)(C)C(C)(C)C)C4(C(=O)N(C5=CC=C(F)C=C5)[Si](C)(C)C(C)(C)C)CC4)C=C3F)C=CN=C2C=C1OCCCN1CCOCC1	6175.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Foretinib GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Foretinib GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Foretinib GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Foretinib GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - Foretinib 10V, Positive-QTOF	splash10-003r-0301339000-dfe40482272970f96975	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foretinib 20V, Positive-QTOF	splash10-0zi0-3931321000-252d02865e00e31b86c1	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foretinib 40V, Positive-QTOF	splash10-00n1-9603000000-5445aed0db6b071cd8ca	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foretinib 10V, Negative-QTOF	splash10-001i-0601439000-558955552947ead97cbe	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foretinib 20V, Negative-QTOF	splash10-004u-7903501000-cb30c2c5ff2377f3913b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foretinib 40V, Negative-QTOF	splash10-00n0-7908200000-d9f235405365b1090256	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foretinib 10V, Positive-QTOF	splash10-001i-0100119000-0bbd8a13ebb99d3fdac4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foretinib 20V, Positive-QTOF	splash10-003u-1900743000-fbef33c923d15d292e0b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foretinib 40V, Positive-QTOF	splash10-0fr6-9704245000-21fcc5b45c0a52c21520	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foretinib 10V, Negative-QTOF	splash10-001i-0000009000-db1fe1457f6640a4527f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foretinib 20V, Negative-QTOF	splash10-0gx0-0301359000-289f008f0189d706c05d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foretinib 40V, Negative-QTOF	splash10-0i29-7708893000-0c6363869debd964efa3	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

DB12307

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24608641

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Foretinib

METLIN ID

Not Available

PubChem Compound

42642645

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 Foretinib (HMDB0252437)

MOL for HMDB0252437 (Foretinib)

3D MOL for HMDB0252437 (Foretinib)

3D SDF for HMDB0252437 (Foretinib)

3D-SDF for HMDB0252437 (Foretinib)

PDB for HMDB0252437 (Foretinib)

3D PDB for HMDB0252437 (Foretinib)

SMILES for HMDB0252437 (Foretinib)

INCHI for HMDB0252437 (Foretinib)

Structure for HMDB0252437 (Foretinib)

3D Structure for HMDB0252437 (Foretinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra