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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:02:34 UTC

Update Date

2019-07-23 07:15:11 UTC

HMDB ID

HMDB0060835

Secondary Accession Numbers

HMDB60835

Metabolite Identification

Common Name

N-Desmethyl vandetanib

Description

N-Desmethyl vandetanib is a metabolite of vandetanib. Vandetanib (rINN, trade name Caprelsa), also known as ZD6474, is an antagonist of the vascular endothelial growth factor receptor (VEGFR) and the epidermal growth factor receptor (EGFR). It is a tyrosine kinase inhibitor, being developed by AstraZeneca. It has a third target: inhibiting RET-tyrosine kinase activity, an important growth driver in certain types of thyroid cancer (Wikipedia)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 07041312022D          

 29 32  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    2.8579   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  4 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 27  1  0  0  0  0
 18 28  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  2  0  0  0  0
  3 29  1  0  0  0  0
M  END

HMDB0060835
     RDKit          3D
N-Desmethyl vandetanib
 51 54  0  0  0  0  0  0  0  0999 V2000
    0.0506   -2.9830   -1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483   -1.8839   -0.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -0.7732   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -0.6738   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    0.4220    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261    0.5252    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0673   -0.5018   -0.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814   -0.5209    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2676    0.4652    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6730    0.3582    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2832   -0.7519    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2015   -0.8794    0.0306 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.5063   -1.7599   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1361   -1.6295   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4293   -2.6483   -1.0126 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823    1.6569    1.0149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073    2.6474    1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748    2.5599    1.3735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335    1.4557    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420    1.3469    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    0.2450    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    0.2285    0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.2881    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967    1.0513    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0349   -0.1877    1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743   -0.6485    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1654    0.4290    0.0694 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359    1.0375   -1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273    0.9297   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   -2.7487   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -3.6149   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -3.5745   -2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   -1.4865   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -1.3424   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8557    1.3662    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2592    1.1610    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0180   -2.6177   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917    3.5219    1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    2.1570    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110    2.2177    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    1.3681    1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384    1.9066    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929   -0.9894    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005   -0.0204    2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9480   -1.0279    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923   -1.5124   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0813    0.0065   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8881    0.6826   -2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7691    2.1407   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5429    1.6930   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612   -0.0913   -1.3993 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
 11 13  1  0
 13 14  2  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17 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  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 21  3  1  0
 29 24  1  0
 19  5  1  0
 14  8  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 17 38  1  0
 20 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
M  END


  Mrv0541 07041312022D          

 29 32  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    2.8579   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  4 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 27  1  0  0  0  0
 18 28  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  2  0  0  0  0
  3 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060835

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OCC2CCNCC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22BrFN4O2/c1-28-19-9-15-18(10-20(19)29-11-13-4-6-24-7-5-13)25-12-26-21(15)27-17-3-2-14(22)8-16(17)23/h2-3,8-10,12-13,24H,4-7,11H2,1H3,(H,25,26,27)

> <INCHI_KEY>
HTCPERSEGREUFC-UHFFFAOYSA-N

> <FORMULA>
C21H22BrFN4O2

> <MOLECULAR_WEIGHT>
461.327

> <EXACT_MASS>
460.09101682

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.589802049758916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
4.159916812333333

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.799590494086033

> <JCHEM_PKA_STRONGEST_BASIC>
10.348754716138176

> <JCHEM_POLAR_SURFACE_AREA>
68.3

> <JCHEM_REFRACTIVITY>
113.34020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060835
     RDKit          3D
N-Desmethyl vandetanib
 51 54  0  0  0  0  0  0  0  0999 V2000
    0.0506   -2.9830   -1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483   -1.8839   -0.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -0.7732   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -0.6738   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    0.4220    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261    0.5252    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0673   -0.5018   -0.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814   -0.5209    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2676    0.4652    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6730    0.3582    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2832   -0.7519    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2015   -0.8794    0.0306 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.5063   -1.7599   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1361   -1.6295   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4293   -2.6483   -1.0126 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823    1.6569    1.0149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073    2.6474    1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748    2.5599    1.3735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335    1.4557    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420    1.3469    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    0.2450    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    0.2285    0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.2881    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967    1.0513    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0349   -0.1877    1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743   -0.6485    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1654    0.4290    0.0694 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359    1.0375   -1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273    0.9297   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   -2.7487   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -3.6149   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -3.5745   -2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   -1.4865   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -1.3424   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8557    1.3662    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2592    1.1610    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0180   -2.6177   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917    3.5219    1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    2.1570    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110    2.2177    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    1.3681    1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384    1.9066    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929   -0.9894    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005   -0.0204    2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9480   -1.0279    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923   -1.5124   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0813    0.0065   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8881    0.6826   -2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7691    2.1407   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5429    1.6930   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612   -0.0913   -1.3993 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
 11 13  1  0
 13 14  2  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17 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  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 21  3  1  0
 29 24  1  0
 19  5  1  0
 14  8  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 17 38  1  0
 20 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -5.335   1.540   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   22  F   UNK     0       5.335  -7.700   0.000  0.00  0.00           F+0
HETATM   23  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25 Br   UNK     0       0.000  -7.700   0.000  0.00  0.00          Br+0
HETATM   26  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    4   14                                                       
CONECT   14   13   15   28                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   20                                                       
CONECT   28   18   14   29                                                  
CONECT   29   28    3                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0060835
HETATM    1  C1  UNL     1       0.051  -2.983  -1.385  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.748  -1.884  -0.877  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.169  -0.773  -0.314  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.225  -0.674  -0.213  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.856   0.422   0.344  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.226   0.525   0.447  1.00  0.00           C  
HETATM    7  N1  UNL     1      -4.067  -0.502  -0.020  1.00  0.00           N  
HETATM    8  C6  UNL     1      -5.481  -0.521   0.024  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.268   0.465   0.534  1.00  0.00           C  
HETATM   10  C8  UNL     1      -7.673   0.358   0.536  1.00  0.00           C  
HETATM   11  C9  UNL     1      -8.283  -0.752   0.019  1.00  0.00           C  
HETATM   12 BR1  UNL     1     -10.201  -0.879   0.031  1.00  0.00          BR  
HETATM   13  C10 UNL     1      -7.506  -1.760  -0.501  1.00  0.00           C  
HETATM   14  C11 UNL     1      -6.136  -1.629  -0.490  1.00  0.00           C  
HETATM   15  F1  UNL     1      -5.429  -2.648  -1.013  1.00  0.00           F  
HETATM   16  N2  UNL     1      -3.682   1.657   1.015  1.00  0.00           N  
HETATM   17  C12 UNL     1      -2.907   2.647   1.467  1.00  0.00           C  
HETATM   18  N3  UNL     1      -1.575   2.560   1.373  1.00  0.00           N  
HETATM   19  C13 UNL     1      -1.034   1.456   0.816  1.00  0.00           C  
HETATM   20  C14 UNL     1       0.342   1.347   0.710  1.00  0.00           C  
HETATM   21  C15 UNL     1       0.954   0.245   0.151  1.00  0.00           C  
HETATM   22  O2  UNL     1       2.341   0.229   0.090  1.00  0.00           O  
HETATM   23  C16 UNL     1       3.135   1.288   0.575  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.597   1.051   0.404  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.035  -0.188   1.137  1.00  0.00           C  
HETATM   26  C19 UNL     1       6.374  -0.648   0.640  1.00  0.00           C  
HETATM   27  N4  UNL     1       7.165   0.429   0.069  1.00  0.00           N  
HETATM   28  C20 UNL     1       6.536   1.037  -1.069  1.00  0.00           C  
HETATM   29  C21 UNL     1       5.027   0.930  -1.024  1.00  0.00           C  
HETATM   30  H1  UNL     1      -0.873  -2.749  -1.910  1.00  0.00           H  
HETATM   31  H2  UNL     1      -0.242  -3.615  -0.498  1.00  0.00           H  
HETATM   32  H3  UNL     1       0.725  -3.575  -2.041  1.00  0.00           H  
HETATM   33  H4  UNL     1      -1.825  -1.487  -0.585  1.00  0.00           H  
HETATM   34  H5  UNL     1      -3.590  -1.342  -0.448  1.00  0.00           H  
HETATM   35  H6  UNL     1      -5.856   1.366   0.957  1.00  0.00           H  
HETATM   36  H7  UNL     1      -8.259   1.161   0.949  1.00  0.00           H  
HETATM   37  H8  UNL     1      -8.018  -2.618  -0.899  1.00  0.00           H  
HETATM   38  H9  UNL     1      -3.392   3.522   1.911  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.954   2.157   1.081  1.00  0.00           H  
HETATM   40  H11 UNL     1       2.811   2.218   0.091  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.928   1.368   1.663  1.00  0.00           H  
HETATM   42  H13 UNL     1       5.138   1.907   0.850  1.00  0.00           H  
HETATM   43  H14 UNL     1       4.293  -0.989   0.887  1.00  0.00           H  
HETATM   44  H15 UNL     1       5.001  -0.020   2.218  1.00  0.00           H  
HETATM   45  H16 UNL     1       6.948  -1.028   1.517  1.00  0.00           H  
HETATM   46  H17 UNL     1       6.292  -1.512  -0.060  1.00  0.00           H  
HETATM   47  H18 UNL     1       8.081   0.007  -0.204  1.00  0.00           H  
HETATM   48  H19 UNL     1       6.888   0.683  -2.037  1.00  0.00           H  
HETATM   49  H20 UNL     1       6.769   2.141  -1.013  1.00  0.00           H  
HETATM   50  H21 UNL     1       4.543   1.693  -1.651  1.00  0.00           H  
HETATM   51  H22 UNL     1       4.761  -0.091  -1.399  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   33
CONECT    5    6    6   19
CONECT    6    7   16
CONECT    7    8   34
CONECT    8    9    9   14
CONECT    9   10   35
CONECT   10   11   11   36
CONECT   11   12   13
CONECT   13   14   14   37
CONECT   14   15
CONECT   16   17   17
CONECT   17   18   38
CONECT   18   19   19
CONECT   19   20
CONECT   20   21   21   39
CONECT   21   22
CONECT   22   23
CONECT   23   24   40   41
CONECT   24   25   29   42
CONECT   25   26   43   44
CONECT   26   27   45   46
CONECT   27   28   47
CONECT   28   29   48   49
CONECT   29   50   51
END

HMDB0060835
     RDKit          3D
N-Desmethyl vandetanib
 51 54  0  0  0  0  0  0  0  0999 V2000
    0.0506   -2.9830   -1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483   -1.8839   -0.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -0.7732   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -0.6738   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    0.4220    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261    0.5252    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0673   -0.5018   -0.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814   -0.5209    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2676    0.4652    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6730    0.3582    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2832   -0.7519    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2015   -0.8794    0.0306 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.5063   -1.7599   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1361   -1.6295   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4293   -2.6483   -1.0126 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823    1.6569    1.0149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073    2.6474    1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748    2.5599    1.3735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335    1.4557    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420    1.3469    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    0.2450    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    0.2285    0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.2881    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967    1.0513    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0349   -0.1877    1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743   -0.6485    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1654    0.4290    0.0694 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359    1.0375   -1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273    0.9297   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   -2.7487   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -3.6149   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -3.5745   -2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   -1.4865   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -1.3424   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8557    1.3662    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2592    1.1610    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0180   -2.6177   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917    3.5219    1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    2.1570    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110    2.2177    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    1.3681    1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384    1.9066    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929   -0.9894    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005   -0.0204    2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9480   -1.0279    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923   -1.5124   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0813    0.0065   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8881    0.6826   -2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7691    2.1407   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5429    1.6930   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612   -0.0913   -1.3993 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
 11 13  1  0
 13 14  2  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17 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  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 21  3  1  0
 29 24  1  0
 19  5  1  0
 14  8  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 17 38  1  0
 20 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂BrFN₄O₂

Average Molecular Weight

461.327

Monoisotopic Molecular Weight

460.09101682

IUPAC Name

N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine

Traditional Name

N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine

CAS Registry Number

Not Available

SMILES

COC1=C(OCC2CCNCC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1

InChI Identifier

InChI=1S/C21H22BrFN4O2/c1-28-19-9-15-18(10-20(19)29-11-13-4-6-24-7-5-13)25-12-26-21(15)27-17-3-2-14(22)8-16(17)23/h2-3,8-10,12-13,24H,4-7,11H2,1H3,(H,25,26,27)

InChI Key

HTCPERSEGREUFC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolinamines

Alternative Parents

Substituents

Quinazolinamine
Anisole
Aniline or substituted anilines
Alkyl aryl ether
Aminopyrimidine
Bromobenzene
Fluorobenzene
Halobenzene
Aryl bromide
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Piperidine
Pyrimidine
Imidolactam
Benzenoid
Heteroaromatic compound
Azacycle
Ether
Secondary aliphatic amine
Secondary amine
Organobromide
Organohalogen compound
Hydrocarbon derivative
Organopnictogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060835)
Liver (HMDB: HMDB0060835)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060835)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060835)

Cellular substructure

Cytoplasm (HMDB: HMDB0060835)
Membrane (HMDB: HMDB0060835)

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
Water Solubility	0.0052 g/L	ALOGPS
logP	4.31	ALOGPS
logP	4.16	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.8	ChemAxon
pKa (Strongest Basic)	10.35	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	113.34 m³·mol⁻¹	ChemAxon
Polarizability	44.59 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]+	195.851	30932474
DeepCCS	[M-H]-	193.493	30932474
DeepCCS	[M-2H]-	227.45	30932474
DeepCCS	[M+Na]+	202.678	30932474
AllCCS	[M+H]+	201.3	32859911
AllCCS	[M+H-H2O]+	199.1	32859911
AllCCS	[M+NH4]+	203.3	32859911
AllCCS	[M+Na]+	203.9	32859911
AllCCS	[M-H]-	195.0	32859911
AllCCS	[M+Na-2H]-	195.3	32859911
AllCCS	[M+HCOO]-	195.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Desmethyl vandetanib	COC1=C(OCC2CCNCC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1	4322.7	Standard polar	33892256
N-Desmethyl vandetanib	COC1=C(OCC2CCNCC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1	3374.1	Standard non polar	33892256
N-Desmethyl vandetanib	COC1=C(OCC2CCNCC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1	3781.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Desmethyl vandetanib,1TMS,isomer #1	COC1=CC2=C(NC3=CC=C(Br)C=C3F)N=CN=C2C=C1OCC1CCN([Si](C)(C)C)CC1	3602.1	Semi standard non polar	33892256
N-Desmethyl vandetanib,1TMS,isomer #1	COC1=CC2=C(NC3=CC=C(Br)C=C3F)N=CN=C2C=C1OCC1CCN([Si](C)(C)C)CC1	3324.1	Standard non polar	33892256
N-Desmethyl vandetanib,1TMS,isomer #1	COC1=CC2=C(NC3=CC=C(Br)C=C3F)N=CN=C2C=C1OCC1CCN([Si](C)(C)C)CC1	4895.4	Standard polar	33892256
N-Desmethyl vandetanib,1TMS,isomer #2	COC1=CC2=C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C)N=CN=C2C=C1OCC1CCNCC1	3379.2	Semi standard non polar	33892256
N-Desmethyl vandetanib,1TMS,isomer #2	COC1=CC2=C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C)N=CN=C2C=C1OCC1CCNCC1	3310.0	Standard non polar	33892256
N-Desmethyl vandetanib,1TMS,isomer #2	COC1=CC2=C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C)N=CN=C2C=C1OCC1CCNCC1	4588.8	Standard polar	33892256
N-Desmethyl vandetanib,2TMS,isomer #1	COC1=CC2=C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C)N=CN=C2C=C1OCC1CCN([Si](C)(C)C)CC1	3442.8	Semi standard non polar	33892256
N-Desmethyl vandetanib,2TMS,isomer #1	COC1=CC2=C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C)N=CN=C2C=C1OCC1CCN([Si](C)(C)C)CC1	3408.0	Standard non polar	33892256
N-Desmethyl vandetanib,2TMS,isomer #1	COC1=CC2=C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C)N=CN=C2C=C1OCC1CCN([Si](C)(C)C)CC1	4474.4	Standard polar	33892256
N-Desmethyl vandetanib,1TBDMS,isomer #1	COC1=CC2=C(NC3=CC=C(Br)C=C3F)N=CN=C2C=C1OCC1CCN([Si](C)(C)C(C)(C)C)CC1	3845.3	Semi standard non polar	33892256
N-Desmethyl vandetanib,1TBDMS,isomer #1	COC1=CC2=C(NC3=CC=C(Br)C=C3F)N=CN=C2C=C1OCC1CCN([Si](C)(C)C(C)(C)C)CC1	3485.3	Standard non polar	33892256
N-Desmethyl vandetanib,1TBDMS,isomer #1	COC1=CC2=C(NC3=CC=C(Br)C=C3F)N=CN=C2C=C1OCC1CCN([Si](C)(C)C(C)(C)C)CC1	5012.8	Standard polar	33892256
N-Desmethyl vandetanib,1TBDMS,isomer #2	COC1=CC2=C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C(C)(C)C)N=CN=C2C=C1OCC1CCNCC1	3559.3	Semi standard non polar	33892256
N-Desmethyl vandetanib,1TBDMS,isomer #2	COC1=CC2=C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C(C)(C)C)N=CN=C2C=C1OCC1CCNCC1	3497.0	Standard non polar	33892256
N-Desmethyl vandetanib,1TBDMS,isomer #2	COC1=CC2=C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C(C)(C)C)N=CN=C2C=C1OCC1CCNCC1	4614.6	Standard polar	33892256
N-Desmethyl vandetanib,2TBDMS,isomer #1	COC1=CC2=C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C(C)(C)C)N=CN=C2C=C1OCC1CCN([Si](C)(C)C(C)(C)C)CC1	3869.9	Semi standard non polar	33892256
N-Desmethyl vandetanib,2TBDMS,isomer #1	COC1=CC2=C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C(C)(C)C)N=CN=C2C=C1OCC1CCN([Si](C)(C)C(C)(C)C)CC1	3744.5	Standard non polar	33892256
N-Desmethyl vandetanib,2TBDMS,isomer #1	COC1=CC2=C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C(C)(C)C)N=CN=C2C=C1OCC1CCN([Si](C)(C)C(C)(C)C)CC1	4565.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethyl vandetanib GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9165700000-ca35b0b730bf6983769c	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethyl vandetanib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethyl vandetanib 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 - N-Desmethyl vandetanib 10V, Positive-QTOF	splash10-03di-3000900000-b5805610b8d0b242ea51	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethyl vandetanib 20V, Positive-QTOF	splash10-01ot-8013900000-a7b25b942b051fefb39d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethyl vandetanib 40V, Positive-QTOF	splash10-0002-9101000000-1fa399f16040ba2710ac	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethyl vandetanib 10V, Negative-QTOF	splash10-0a4i-0003900000-430cc92520acd06b6fe9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethyl vandetanib 20V, Negative-QTOF	splash10-0bt9-1107900000-1b89f0a69c5d96e0b19f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethyl vandetanib 40V, Negative-QTOF	splash10-0012-2219000000-9de8e7ed56496a2a280e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethyl vandetanib 10V, Positive-QTOF	splash10-0002-9000200000-9489e2da6b3af4ff1fc1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethyl vandetanib 20V, Positive-QTOF	splash10-03di-2001900000-0c57a7ad073f29aebc3a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethyl vandetanib 40V, Positive-QTOF	splash10-03dj-9307100000-15865411ec22e3d76d68	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethyl vandetanib 10V, Negative-QTOF	splash10-0a4i-0000900000-dd7c561539895b95bf15	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethyl vandetanib 20V, Negative-QTOF	splash10-0a4i-2006900000-fbbc71ec7ce516f6aed2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethyl vandetanib 40V, Negative-QTOF	splash10-00or-5029400000-cc1db7e47ce177518b76	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5329048

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

Not Available

Showing metabocard for N-Desmethyl vandetanib (HMDB0060835)

MOL for HMDB0060835 (N-Desmethyl vandetanib)

3D MOL for HMDB0060835 (N-Desmethyl vandetanib)

3D SDF for HMDB0060835 (N-Desmethyl vandetanib)

3D-SDF for HMDB0060835 (N-Desmethyl vandetanib)

PDB for HMDB0060835 (N-Desmethyl vandetanib)

3D PDB for HMDB0060835 (N-Desmethyl vandetanib)

SMILES for HMDB0060835 (N-Desmethyl vandetanib)

INCHI for HMDB0060835 (N-Desmethyl vandetanib)

Structure for HMDB0060835 (N-Desmethyl vandetanib)

3D Structure for HMDB0060835 (N-Desmethyl vandetanib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra