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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:06:00 UTC

Update Date

2021-09-26 23:00:33 UTC

HMDB ID

HMDB0249583

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Canertinib

Description

Canertinib, also known as CI-1033, 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. Based on a literature review very few articles have been published on Canertinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Canertinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Canertinib 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 02231218112D          

 34 37  0  0  0  0            999 V2000
    8.7797   -4.3538    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2181   -3.5454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.1163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -1.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    0.6698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365   -0.6135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0891   -2.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0796   -3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8083   -1.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7892   -3.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5180   -2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5084   -3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 33  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 27  2  0  0  0  0
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 30 33  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END

HMDB0249583
     RDKit          3D
Canertinib
 59 62  0  0  0  0  0  0  0  0999 V2000
    0.4188   -4.7017    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.6000    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -2.3785    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -2.4829    0.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640   -1.2230    0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    0.0091   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.1680   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898    1.3984   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732    1.5541   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339    0.5043   -0.1164 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293    0.5883    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7788    1.7853    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1758    1.7471    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8999    0.5874    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2610    0.6154    0.2968 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419   -0.6147    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1601   -2.1215    0.0747 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8738   -0.6064   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559    2.7702   -0.8119 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    3.7552   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149    3.6160   -1.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589    2.4324   -0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851    2.2871   -1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791    1.0837   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    0.8376   -0.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026    1.7712   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935    1.1326   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743    0.6595    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5972    0.0657    0.3743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8840   -0.3906    1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3618   -0.7557    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7567   -1.3657    0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6988   -2.0458   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6147   -1.0893   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3441    3.1085   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9816    0.2176   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801    1.5041    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593   -0.1169    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5968   -1.4048    2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1214   -2.5285   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3025   -2.8509    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135   -0.7799   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417   -1.6060   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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  5  6  1  0
  6  7  2  0
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  8  9  2  0
  9 10  1  0
 10 11  1  0
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 13 14  2  0
 14 15  1  0
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 16 17  1  0
 16 18  2  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
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 24  6  1  0
 34 29  1  0
 22  8  1  0
 18 11  1  0
  1 35  1  0
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  2 37  1  0
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 33 56  1  0
 33 57  1  0
 34 58  1  0
 34 59  1  0
M  END

  Mrv0541 02231218112D          

 34 37  0  0  0  0            999 V2000
    8.7797   -4.3538    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2181   -3.5454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.1163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -1.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    0.6698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365   -0.6135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0891   -2.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0796   -3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8083   -1.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7892   -3.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0791   -1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5084   -3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
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  3 15  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0249583

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=C(Cl)C=C(NC2=NC=NC3=CC(OCCCN4CCOCC4)=C(NC(=O)C=C)C=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)

> <INCHI_KEY>
OMZCMEYTWSXEPZ-UHFFFAOYSA-N

> <FORMULA>
C24H25ClFN5O3

> <MOLECULAR_WEIGHT>
485.938

> <EXACT_MASS>
485.162995603

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
50.36363708123799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-(morpholin-4-yl)propoxy]quinazolin-6-yl}prop-2-enamide

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.902628374666667

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.115008026555433

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.538746987896001

> <JCHEM_PKA_STRONGEST_BASIC>
6.868894857342122

> <JCHEM_POLAR_SURFACE_AREA>
88.61

> <JCHEM_REFRACTIVITY>
130.5543

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
canertinib

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249583
     RDKit          3D
Canertinib
 59 62  0  0  0  0  0  0  0  0999 V2000
    0.4188   -4.7017    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.6000    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -2.3785    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -2.4829    0.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640   -1.2230    0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    0.0091   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.1680   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898    1.3984   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732    1.5541   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339    0.5043   -0.1164 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293    0.5883    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7788    1.7853    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1758    1.7471    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8999    0.5874    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2610    0.6154    0.2968 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419   -0.6147    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1601   -2.1215    0.0747 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8738   -0.6064   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559    2.7702   -0.8119 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    3.7552   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149    3.6160   -1.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589    2.4324   -0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851    2.2871   -1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791    1.0837   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    0.8376   -0.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026    1.7712   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935    1.1326   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743    0.6595    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5972    0.0657    0.3743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8840   -0.3906    1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3618   -0.7557    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7567   -1.3657    0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6988   -2.0458   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6147   -1.0893   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007   -4.7020    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -5.6034    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -3.5394    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451   -1.2921   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646   -0.6283    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293   -0.4477    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365    2.7615    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7292    2.6718    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -1.5670   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    4.7556   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    3.1085   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132    2.6344   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318    2.1895   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7558    1.8678   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9816    0.2176   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801    1.5041    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593   -0.1169    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2339   -1.2576    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7091    0.4307    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9325    0.1899    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5968   -1.4048    2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1214   -2.5285   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3025   -2.8509    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135   -0.7799   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417   -1.6060   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 24  6  1  0
 34 29  1  0
 22  8  1  0
 18 11  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  5 38  1  0
  7 39  1  0
 10 40  1  0
 12 41  1  0
 13 42  1  0
 18 43  1  0
 20 44  1  0
 23 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
 30 52  1  0
 30 53  1  0
 31 54  1  0
 31 55  1  0
 33 56  1  0
 33 57  1  0
 34 58  1  0
 34 59  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0      16.389  -8.127   0.000  0.00  0.00          Cl+0
HETATM    2  F   UNK     0      19.074  -6.618   0.000  0.00  0.00           F+0
HETATM    3  O   UNK     0       3.080   7.357   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.415   1.197   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.081   0.427   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       5.748   5.817   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       8.415  -1.883   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      13.775  -3.476   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      13.793   1.250   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      15.188  -1.145   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.081   5.047   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414   5.047   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.748   7.357   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.081   3.507   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.080   5.817   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   8.127   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.415   2.737   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.748   0.427   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.748  -1.113   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.416  -1.113   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.082   1.197   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.416   0.427   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.082  -1.883   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.793  -1.937   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.100  -4.262   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.188   0.459   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.081  -1.113   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.082  -5.802   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.442  -3.507   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.407  -6.587   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.767  -4.293   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.748  -1.883   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.749  -5.833   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.414  -1.113   0.000  0.00  0.00           C+0
CONECT    1   30                                                            
CONECT    2   33                                                            
CONECT    3   15   16                                                       
CONECT    4   17   18                                                       
CONECT    5   27                                                            
CONECT    6   11   12   13                                                  
CONECT    7   19   27                                                       
CONECT    8   24   25                                                       
CONECT    9   22   26                                                       
CONECT   10   24   26                                                       
CONECT   11    6   14                                                       
CONECT   12    6   15                                                       
CONECT   13    6   16                                                       
CONECT   14   11   17                                                       
CONECT   15    3   12                                                       
CONECT   16    3   13                                                       
CONECT   17    4   14                                                       
CONECT   18    4   19   21                                                  
CONECT   19    7   18   23                                                  
CONECT   20   22   23   24                                                  
CONECT   21   18   22                                                       
CONECT   22    9   20   21                                                  
CONECT   23   19   20                                                       
CONECT   24    8   10   20                                                  
CONECT   25    8   28   29                                                  
CONECT   26    9   10                                                       
CONECT   27    5    7   32                                                  
CONECT   28   25   30                                                       
CONECT   29   25   31                                                       
CONECT   30    1   28   33                                                  
CONECT   31   29   33                                                       
CONECT   32   27   34                                                       
CONECT   33    2   30   31                                                  
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0249583
HETATM    1  C1  UNL     1       0.419  -4.702   1.105  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.183  -3.600   0.718  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.602  -2.379   0.416  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.822  -2.483   0.554  1.00  0.00           O  
HETATM    5  N1  UNL     1      -0.064  -1.223   0.007  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.549   0.009  -0.314  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.906   0.168  -0.241  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.490   1.398  -0.564  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.873   1.554  -0.487  1.00  0.00           C  
HETATM   10  N2  UNL     1       4.734   0.504  -0.116  1.00  0.00           N  
HETATM   11  C8  UNL     1       6.129   0.588   0.007  1.00  0.00           C  
HETATM   12  C9  UNL     1       6.779   1.785   0.117  1.00  0.00           C  
HETATM   13  C10 UNL     1       8.176   1.747   0.212  1.00  0.00           C  
HETATM   14  C11 UNL     1       8.900   0.587   0.201  1.00  0.00           C  
HETATM   15  F1  UNL     1      10.261   0.615   0.297  1.00  0.00           F  
HETATM   16  C12 UNL     1       8.242  -0.615   0.091  1.00  0.00           C  
HETATM   17 CL1  UNL     1       9.160  -2.121   0.075  1.00  0.00          CL  
HETATM   18  C13 UNL     1       6.874  -0.606  -0.004  1.00  0.00           C  
HETATM   19  N3  UNL     1       4.356   2.770  -0.812  1.00  0.00           N  
HETATM   20  C14 UNL     1       3.547   3.755  -1.183  1.00  0.00           C  
HETATM   21  N4  UNL     1       2.215   3.616  -1.260  1.00  0.00           N  
HETATM   22  C15 UNL     1       1.659   2.432  -0.951  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.285   2.287  -1.029  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.279   1.084  -0.714  1.00  0.00           C  
HETATM   25  O2  UNL     1      -1.637   0.838  -0.759  1.00  0.00           O  
HETATM   26  C18 UNL     1      -2.603   1.771  -1.129  1.00  0.00           C  
HETATM   27  C19 UNL     1      -3.993   1.133  -1.058  1.00  0.00           C  
HETATM   28  C20 UNL     1      -4.274   0.660   0.362  1.00  0.00           C  
HETATM   29  N5  UNL     1      -5.597   0.066   0.374  1.00  0.00           N  
HETATM   30  C21 UNL     1      -5.884  -0.391   1.716  1.00  0.00           C  
HETATM   31  C22 UNL     1      -7.362  -0.756   1.755  1.00  0.00           C  
HETATM   32  O3  UNL     1      -7.757  -1.366   0.577  1.00  0.00           O  
HETATM   33  C23 UNL     1      -6.699  -2.046  -0.025  1.00  0.00           C  
HETATM   34  C24 UNL     1      -5.615  -1.089  -0.504  1.00  0.00           C  
HETATM   35  H1  UNL     1       1.501  -4.702   1.200  1.00  0.00           H  
HETATM   36  H2  UNL     1      -0.096  -5.603   1.333  1.00  0.00           H  
HETATM   37  H3  UNL     1      -1.245  -3.539   0.606  1.00  0.00           H  
HETATM   38  H4  UNL     1      -1.145  -1.292  -0.067  1.00  0.00           H  
HETATM   39  H5  UNL     1       2.565  -0.628   0.061  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.329  -0.448   0.097  1.00  0.00           H  
HETATM   41  H7  UNL     1       6.337   2.761   0.151  1.00  0.00           H  
HETATM   42  H8  UNL     1       8.729   2.672   0.300  1.00  0.00           H  
HETATM   43  H9  UNL     1       6.383  -1.567  -0.090  1.00  0.00           H  
HETATM   44  H10 UNL     1       3.929   4.756  -1.452  1.00  0.00           H  
HETATM   45  H11 UNL     1      -0.344   3.108  -1.335  1.00  0.00           H  
HETATM   46  H12 UNL     1      -2.613   2.634  -0.428  1.00  0.00           H  
HETATM   47  H13 UNL     1      -2.432   2.190  -2.141  1.00  0.00           H  
HETATM   48  H14 UNL     1      -4.756   1.868  -1.384  1.00  0.00           H  
HETATM   49  H15 UNL     1      -3.982   0.218  -1.688  1.00  0.00           H  
HETATM   50  H16 UNL     1      -4.280   1.504   1.073  1.00  0.00           H  
HETATM   51  H17 UNL     1      -3.559  -0.117   0.678  1.00  0.00           H  
HETATM   52  H18 UNL     1      -5.234  -1.258   1.952  1.00  0.00           H  
HETATM   53  H19 UNL     1      -5.709   0.431   2.426  1.00  0.00           H  
HETATM   54  H20 UNL     1      -7.932   0.190   1.856  1.00  0.00           H  
HETATM   55  H21 UNL     1      -7.597  -1.405   2.607  1.00  0.00           H  
HETATM   56  H22 UNL     1      -7.121  -2.528  -0.945  1.00  0.00           H  
HETATM   57  H23 UNL     1      -6.302  -2.851   0.604  1.00  0.00           H  
HETATM   58  H24 UNL     1      -5.813  -0.780  -1.557  1.00  0.00           H  
HETATM   59  H25 UNL     1      -4.642  -1.606  -0.485  1.00  0.00           H  
CONECT    1    2    2   35   36
CONECT    2    3   37
CONECT    3    4    4    5
CONECT    5    6   38
CONECT    6    7    7   24
CONECT    7    8   39
CONECT    8    9    9   22
CONECT    9   10   19
CONECT   10   11   40
CONECT   11   12   12   18
CONECT   12   13   41
CONECT   13   14   14   42
CONECT   14   15   16
CONECT   16   17   18   18
CONECT   18   43
CONECT   19   20   20
CONECT   20   21   44
CONECT   21   22   22
CONECT   22   23
CONECT   23   24   24   45
CONECT   24   25
CONECT   25   26
CONECT   26   27   46   47
CONECT   27   28   48   49
CONECT   28   29   50   51
CONECT   29   30   34
CONECT   30   31   52   53
CONECT   31   32   54   55
CONECT   32   33
CONECT   33   34   56   57
CONECT   34   58   59
END

HMDB0249583
     RDKit          3D
Canertinib
 59 62  0  0  0  0  0  0  0  0999 V2000
    0.4188   -4.7017    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.6000    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -2.3785    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -2.4829    0.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640   -1.2230    0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    0.0091   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.1680   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898    1.3984   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732    1.5541   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339    0.5043   -0.1164 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293    0.5883    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7788    1.7853    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1758    1.7471    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8999    0.5874    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2610    0.6154    0.2968 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419   -0.6147    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1601   -2.1215    0.0747 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8738   -0.6064   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559    2.7702   -0.8119 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    3.7552   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149    3.6160   -1.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589    2.4324   -0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851    2.2871   -1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791    1.0837   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    0.8376   -0.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026    1.7712   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935    1.1326   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743    0.6595    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5972    0.0657    0.3743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8840   -0.3906    1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3618   -0.7557    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7567   -1.3657    0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6988   -2.0458   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6147   -1.0893   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007   -4.7020    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -5.6034    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -3.5394    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451   -1.2921   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646   -0.6283    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293   -0.4477    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365    2.7615    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7292    2.6718    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -1.5670   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    4.7556   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    3.1085   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132    2.6344   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318    2.1895   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7558    1.8678   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9816    0.2176   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801    1.5041    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593   -0.1169    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2339   -1.2576    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7091    0.4307    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9325    0.1899    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5968   -1.4048    2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1214   -2.5285   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3025   -2.8509    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135   -0.7799   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417   -1.6060   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 24  6  1  0
 34 29  1  0
 22  8  1  0
 18 11  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  5 38  1  0
  7 39  1  0
 10 40  1  0
 12 41  1  0
 13 42  1  0
 18 43  1  0
 20 44  1  0
 23 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
 30 52  1  0
 30 53  1  0
 31 54  1  0
 31 55  1  0
 33 56  1  0
 33 57  1  0
 34 58  1  0
 34 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CI-1033	ChEBI
Canertinib	MeSH

Chemical Formula

C₂₄H₂₅ClFN₅O₃

Average Molecular Weight

485.938

Monoisotopic Molecular Weight

485.162995603

IUPAC Name

N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-(morpholin-4-yl)propoxy]quinazolin-6-yl}prop-2-enamide

Traditional Name

canertinib

CAS Registry Number

Not Available

SMILES

FC1=C(Cl)C=C(NC2=NC=NC3=CC(OCCCN4CCOCC4)=C(NC(=O)C=C)C=C23)C=C1

InChI Identifier

InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)

InChI Key

OMZCMEYTWSXEPZ-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
N-arylamide
Aniline or substituted anilines
Alkyl aryl ether
Halobenzene
Fluorobenzene
Aminopyrimidine
Chlorobenzene
Pyrimidine
Aryl chloride
Imidolactam
Benzenoid
Morpholine
Oxazinane
Monocyclic benzene moiety
Aryl halide
Aryl fluoride
Heteroaromatic compound
Acrylic acid or derivatives
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Secondary amine
Oxacycle
Carboxylic acid derivative
Azacycle
Ether
Dialkyl ether
Organohalogen compound
Organic nitrogen compound
Organic oxygen compound
Amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organochloride
Organofluoride
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organofluorine compound (CHEBI:61399 )
monochlorobenzenes (CHEBI:61399 )
quinazolines (CHEBI:61399 )
morpholines (CHEBI:61399 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0249583)

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	4.09	ALOGPS
logP	3.9	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.54	ChemAxon
pKa (Strongest Basic)	6.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.61 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	130.55 m³·mol⁻¹	ChemAxon
Polarizability	50.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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-2H]-	242.517	30932474
DeepCCS	[M+Na]+	217.81	30932474
AllCCS	[M+H]+	211.0	32859911
AllCCS	[M+H-H2O]+	209.1	32859911
AllCCS	[M+NH4]+	212.7	32859911
AllCCS	[M+Na]+	213.2	32859911
AllCCS	[M-H]-	204.0	32859911
AllCCS	[M+Na-2H]-	204.4	32859911
AllCCS	[M+HCOO]-	205.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Canertinib	FC1=C(Cl)C=C(NC2=NC=NC3=CC(OCCCN4CCOCC4)=C(NC(=O)C=C)C=C23)C=C1	5380.7	Standard polar	33892256
Canertinib	FC1=C(Cl)C=C(NC2=NC=NC3=CC(OCCCN4CCOCC4)=C(NC(=O)C=C)C=C23)C=C1	3815.1	Standard non polar	33892256
Canertinib	FC1=C(Cl)C=C(NC2=NC=NC3=CC(OCCCN4CCOCC4)=C(NC(=O)C=C)C=C23)C=C1	4512.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Canertinib,1TMS,isomer #1	C=CC(=O)NC1=CC2=C(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C)N=CN=C2C=C1OCCCN1CCOCC1	4026.4	Semi standard non polar	33892256
Canertinib,1TMS,isomer #1	C=CC(=O)NC1=CC2=C(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C)N=CN=C2C=C1OCCCN1CCOCC1	3640.8	Standard non polar	33892256
Canertinib,1TMS,isomer #1	C=CC(=O)NC1=CC2=C(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C)N=CN=C2C=C1OCCCN1CCOCC1	5518.9	Standard polar	33892256
Canertinib,1TMS,isomer #2	C=CC(=O)N(C1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1OCCCN1CCOCC1)[Si](C)(C)C	3938.0	Semi standard non polar	33892256
Canertinib,1TMS,isomer #2	C=CC(=O)N(C1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1OCCCN1CCOCC1)[Si](C)(C)C	3584.3	Standard non polar	33892256
Canertinib,1TMS,isomer #2	C=CC(=O)N(C1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1OCCCN1CCOCC1)[Si](C)(C)C	5624.4	Standard polar	33892256
Canertinib,2TMS,isomer #1	C=CC(=O)N(C1=CC2=C(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C)N=CN=C2C=C1OCCCN1CCOCC1)[Si](C)(C)C	3775.9	Semi standard non polar	33892256
Canertinib,2TMS,isomer #1	C=CC(=O)N(C1=CC2=C(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C)N=CN=C2C=C1OCCCN1CCOCC1)[Si](C)(C)C	3466.3	Standard non polar	33892256
Canertinib,2TMS,isomer #1	C=CC(=O)N(C1=CC2=C(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C)N=CN=C2C=C1OCCCN1CCOCC1)[Si](C)(C)C	5025.3	Standard polar	33892256
Canertinib,1TBDMS,isomer #1	C=CC(=O)NC1=CC2=C(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C(C)(C)C)N=CN=C2C=C1OCCCN1CCOCC1	4218.4	Semi standard non polar	33892256
Canertinib,1TBDMS,isomer #1	C=CC(=O)NC1=CC2=C(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C(C)(C)C)N=CN=C2C=C1OCCCN1CCOCC1	3794.0	Standard non polar	33892256
Canertinib,1TBDMS,isomer #1	C=CC(=O)NC1=CC2=C(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C(C)(C)C)N=CN=C2C=C1OCCCN1CCOCC1	5481.4	Standard polar	33892256
Canertinib,1TBDMS,isomer #2	C=CC(=O)N(C1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1OCCCN1CCOCC1)[Si](C)(C)C(C)(C)C	4134.4	Semi standard non polar	33892256
Canertinib,1TBDMS,isomer #2	C=CC(=O)N(C1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1OCCCN1CCOCC1)[Si](C)(C)C(C)(C)C	3775.4	Standard non polar	33892256
Canertinib,1TBDMS,isomer #2	C=CC(=O)N(C1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1OCCCN1CCOCC1)[Si](C)(C)C(C)(C)C	5584.2	Standard polar	33892256
Canertinib,2TBDMS,isomer #1	C=CC(=O)N(C1=CC2=C(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C(C)(C)C)N=CN=C2C=C1OCCCN1CCOCC1)[Si](C)(C)C(C)(C)C	4147.8	Semi standard non polar	33892256
Canertinib,2TBDMS,isomer #1	C=CC(=O)N(C1=CC2=C(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C(C)(C)C)N=CN=C2C=C1OCCCN1CCOCC1)[Si](C)(C)C(C)(C)C	3779.3	Standard non polar	33892256
Canertinib,2TBDMS,isomer #1	C=CC(=O)N(C1=CC2=C(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C(C)(C)C)N=CN=C2C=C1OCCCN1CCOCC1)[Si](C)(C)C(C)(C)C	4991.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Canertinib GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfr-9305500000-42b0ec2c269a58f9e7f2	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canertinib 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 - Canertinib 10V, Positive-QTOF	splash10-001r-0101900000-9bc88a73c10df6bd0274	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canertinib 20V, Positive-QTOF	splash10-0ue9-4905700000-6a2b9e59d45824ffac26	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canertinib 40V, Positive-QTOF	splash10-0f9l-8965000000-9ed9a5902ba5708bb5c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canertinib 10V, Negative-QTOF	splash10-053r-2103900000-4a44b2d4d4e47679dd4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canertinib 20V, Negative-QTOF	splash10-0pc9-7109400000-bf1dd09ef0b9ba0d28dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canertinib 40V, Negative-QTOF	splash10-0fk9-7398000000-78462c2dd1330e8d00c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canertinib 10V, Positive-QTOF	splash10-000i-0000900000-357edfc8c1369d8b3666	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canertinib 20V, Positive-QTOF	splash10-000i-0101900000-e404117d2ec78afffac7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canertinib 40V, Positive-QTOF	splash10-0udl-2309500000-867765aafe00e13d9b73	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canertinib 10V, Negative-QTOF	splash10-001i-0000900000-4082b100d8f4ad7cd143	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canertinib 20V, Negative-QTOF	splash10-001i-0006900000-1d1d07987279e29739fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canertinib 40V, Negative-QTOF	splash10-0ziu-3019200000-830f0e86cfbae7d3e09c	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

DB05424

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

137741

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Canertinib

METLIN ID

Not Available

PubChem Compound

156414

PDB ID

Not Available

ChEBI ID

61399

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 Canertinib (HMDB0249583)

MOL for HMDB0249583 (Canertinib)

3D MOL for HMDB0249583 (Canertinib)

3D SDF for HMDB0249583 (Canertinib)

3D-SDF for HMDB0249583 (Canertinib)

PDB for HMDB0249583 (Canertinib)

3D PDB for HMDB0249583 (Canertinib)

SMILES for HMDB0249583 (Canertinib)

INCHI for HMDB0249583 (Canertinib)

Structure for HMDB0249583 (Canertinib)

3D Structure for HMDB0249583 (Canertinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra