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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:06:40 UTC

Update Date

2021-09-26 23:00:35 UTC

HMDB ID

HMDB0249595

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Capmatinib

Description

Capmatinib belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene. Based on a literature review very few articles have been published on Capmatinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Capmatinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Capmatinib 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


  Mrv1652310201622482D          

 31 35  0  0  0  0            999 V2000
    1.6346   -5.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -4.9115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756   -5.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -5.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765   -4.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834   -4.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805   -3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -3.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7855   -3.5138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -2.1891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -0.0769    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
   -2.2296   -1.2330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776   -1.8461    0.0000 N   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   -0.4125    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   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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
    2.1434   -1.2375    0.0000 C   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
M  END

HMDB0249595
     RDKit          3D
Capmatinib
 48 52  0  0  0  0  0  0  0  0999 V2000
   -7.8707    2.8656   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8660    2.0169    0.0369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6651    1.7622   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5218    2.2981   -1.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6029    0.9395   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4420    0.7537   -0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953   -0.0100   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069   -0.6397    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -1.4456    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -2.0980    2.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091   -2.8215    2.8266 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369   -2.9153    1.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -3.5639    2.0801 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301   -3.3354    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0331   -2.5308    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558   -1.9972   -1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329   -0.6897   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.4959   -0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    1.7163   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650    1.7245   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    2.8768   -0.6181 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4044    2.8689   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    1.7119   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4401    0.5265   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749    0.5366   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050   -0.6641   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704   -2.2716    0.8101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -1.5681    0.4986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358   -0.4628    1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6181    0.3166    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7008    0.4462    1.9641 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8729    2.5195   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6734    3.8974   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7579    2.7072   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1062    1.6494    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303    1.2463   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961   -0.1498   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547   -2.0296    3.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311   -3.7029    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777   -2.7243   -1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192   -1.8679   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    0.4742   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.6292   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733    3.7991   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2119    1.7061   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9840   -0.4201   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930   -1.5711   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159   -0.9237    2.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 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  2  0
 15 27  1  0
 27 28  1  0
  8 29  1  0
 29 30  2  0
 30 31  1  0
 30  5  1  0
 28  9  2  0
 27 12  1  0
 26 17  1  0
 25 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 26 47  1  0
 29 48  1  0
M  END


  Mrv1652310201622482D          

 31 35  0  0  0  0            999 V2000
    1.6346   -5.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -4.9115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756   -5.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -5.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765   -4.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834   -4.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805   -3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -3.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7855   -3.5138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -2.1891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -0.0769    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
   -2.2296   -1.2330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776   -1.8461    0.0000 N   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   -0.4125    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   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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
    2.1434   -1.2375    0.0000 C   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249595

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)C1=CC=C(C=C1F)C1=NN2C(CC3=CC=C4N=CC=CC4=C3)=CN=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H17FN6O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20/h2-9,11-13H,10H2,1H3,(H,25,31)

> <INCHI_KEY>
LIOLIMKSCNQPLV-UHFFFAOYSA-N

> <FORMULA>
C23H17FN6O

> <MOLECULAR_WEIGHT>
412.428

> <EXACT_MASS>
412.144787354

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
42.1043124361081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-fluoro-N-methyl-4-{7-[(quinolin-6-yl)methyl]imidazo[1,2-b][1,2,4]triazin-2-yl}benzamide

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.964354428333334

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.768575833464531

> <JCHEM_PKA_STRONGEST_BASIC>
4.546122807805251

> <JCHEM_POLAR_SURFACE_AREA>
85.07000000000001

> <JCHEM_REFRACTIVITY>
125.27250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-fluoro-N-methyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249595
     RDKit          3D
Capmatinib
 48 52  0  0  0  0  0  0  0  0999 V2000
   -7.8707    2.8656   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8660    2.0169    0.0369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6651    1.7622   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5218    2.2981   -1.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6029    0.9395   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4420    0.7537   -0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953   -0.0100   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069   -0.6397    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -1.4456    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -2.0980    2.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091   -2.8215    2.8266 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369   -2.9153    1.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -3.5639    2.0801 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301   -3.3354    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0331   -2.5308    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558   -1.9972   -1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329   -0.6897   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.4959   -0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    1.7163   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650    1.7245   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    2.8768   -0.6181 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4044    2.8689   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    1.7119   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4401    0.5265   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749    0.5366   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050   -0.6641   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704   -2.2716    0.8101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -1.5681    0.4986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358   -0.4628    1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6181    0.3166    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7008    0.4462    1.9641 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8729    2.5195   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6734    3.8974   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7579    2.7072   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1062    1.6494    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303    1.2463   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961   -0.1498   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547   -2.0296    3.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311   -3.7029    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777   -2.7243   -1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192   -1.8679   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    0.4742   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.6292   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733    3.7991   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2119    1.7061   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9840   -0.4201   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930   -1.5711   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159   -0.9237    2.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 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  2  0
 15 27  1  0
 27 28  1  0
  8 29  1  0
 29 30  2  0
 30 31  1  0
 30  5  1  0
 28  9  2  0
 27 12  1  0
 26 17  1  0
 25 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 26 47  1  0
 29 48  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0       3.051 -10.313   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.021  -9.168   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.514  -9.488   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.039 -10.953   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.516  -8.344   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.022  -8.664   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.053  -7.520   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.577  -6.055   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.071  -5.735   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.040  -6.879   0.000  0.00  0.00           C+0
HETATM   11  F   UNK     0       1.466  -6.559   0.000  0.00  0.00           F+0
HETATM   12  C   UNK     0      -3.607  -4.911   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.114  -5.231   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -6.144  -4.086   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -5.668  -2.622   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -6.438  -1.288   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -5.408  -0.144   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -4.162  -2.302   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -3.132  -3.446   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -0.770   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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    8   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   15   20                                                  
CONECT   20   19   12                                                       
CONECT   21   18   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   25                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0249595
HETATM    1  C1  UNL     1      -7.871   2.866  -0.622  1.00  0.00           C  
HETATM    2  N1  UNL     1      -6.866   2.017   0.037  1.00  0.00           N  
HETATM    3  C2  UNL     1      -5.665   1.762  -0.615  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.522   2.298  -1.766  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.603   0.939  -0.059  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.442   0.754  -0.830  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.395  -0.010  -0.375  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.407  -0.640   0.852  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.281  -1.446   1.311  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.225  -2.098   2.517  1.00  0.00           C  
HETATM   11  N2  UNL     1      -0.109  -2.821   2.827  1.00  0.00           N  
HETATM   12  C9  UNL     1       0.937  -2.915   1.989  1.00  0.00           C  
HETATM   13  N3  UNL     1       2.129  -3.564   2.080  1.00  0.00           N  
HETATM   14  C10 UNL     1       2.830  -3.335   0.955  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.033  -2.531   0.178  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.356  -1.997  -1.167  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.033  -0.690  -1.023  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.329   0.496  -0.987  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.999   1.716  -0.850  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.365   1.724  -0.752  1.00  0.00           C  
HETATM   21  N4  UNL     1       5.060   2.877  -0.618  1.00  0.00           N  
HETATM   22  C17 UNL     1       6.404   2.869  -0.523  1.00  0.00           C  
HETATM   23  C18 UNL     1       7.123   1.712  -0.556  1.00  0.00           C  
HETATM   24  C19 UNL     1       6.440   0.526  -0.691  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.075   0.537  -0.788  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.405  -0.664  -0.924  1.00  0.00           C  
HETATM   27  N5  UNL     1       0.870  -2.272   0.810  1.00  0.00           N  
HETATM   28  N6  UNL     1      -0.204  -1.568   0.499  1.00  0.00           N  
HETATM   29  C22 UNL     1      -3.536  -0.463   1.609  1.00  0.00           C  
HETATM   30  C23 UNL     1      -4.618   0.317   1.159  1.00  0.00           C  
HETATM   31  F1  UNL     1      -5.701   0.446   1.964  1.00  0.00           F  
HETATM   32  H1  UNL     1      -8.873   2.519  -0.320  1.00  0.00           H  
HETATM   33  H2  UNL     1      -7.673   3.897  -0.280  1.00  0.00           H  
HETATM   34  H3  UNL     1      -7.758   2.707  -1.697  1.00  0.00           H  
HETATM   35  H4  UNL     1      -7.106   1.649   0.959  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.430   1.246  -1.793  1.00  0.00           H  
HETATM   37  H6  UNL     1      -1.496  -0.150  -0.981  1.00  0.00           H  
HETATM   38  H7  UNL     1      -2.055  -2.030   3.193  1.00  0.00           H  
HETATM   39  H8  UNL     1       3.831  -3.703   0.690  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.978  -2.724  -1.755  1.00  0.00           H  
HETATM   41  H10 UNL     1       1.419  -1.868  -1.779  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.248   0.474  -1.066  1.00  0.00           H  
HETATM   43  H12 UNL     1       2.426   2.629  -0.825  1.00  0.00           H  
HETATM   44  H13 UNL     1       6.973   3.799  -0.414  1.00  0.00           H  
HETATM   45  H14 UNL     1       8.212   1.706  -0.478  1.00  0.00           H  
HETATM   46  H15 UNL     1       6.984  -0.420  -0.721  1.00  0.00           H  
HETATM   47  H16 UNL     1       4.993  -1.571  -0.948  1.00  0.00           H  
HETATM   48  H17 UNL     1      -3.616  -0.924   2.577  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35
CONECT    3    4    4    5
CONECT    5    6    6   30
CONECT    6    7   36
CONECT    7    8    8   37
CONECT    8    9   29
CONECT    9   10   28   28
CONECT   10   11   11   38
CONECT   11   12
CONECT   12   13   13   27
CONECT   13   14
CONECT   14   15   15   39
CONECT   15   16   27
CONECT   16   17   40   41
CONECT   17   18   18   26
CONECT   18   19   42
CONECT   19   20   20   43
CONECT   20   21   25
CONECT   21   22   22
CONECT   22   23   44
CONECT   23   24   24   45
CONECT   24   25   46
CONECT   25   26   26
CONECT   26   47
CONECT   27   28
CONECT   29   30   30   48
CONECT   30   31
END

HMDB0249595
     RDKit          3D
Capmatinib
 48 52  0  0  0  0  0  0  0  0999 V2000
   -7.8707    2.8656   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8660    2.0169    0.0369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6651    1.7622   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5218    2.2981   -1.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6029    0.9395   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4420    0.7537   -0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953   -0.0100   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069   -0.6397    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -1.4456    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -2.0980    2.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091   -2.8215    2.8266 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369   -2.9153    1.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -3.5639    2.0801 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301   -3.3354    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0331   -2.5308    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558   -1.9972   -1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329   -0.6897   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.4959   -0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    1.7163   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650    1.7245   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    2.8768   -0.6181 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4044    2.8689   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    1.7119   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4401    0.5265   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749    0.5366   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050   -0.6641   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704   -2.2716    0.8101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -1.5681    0.4986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358   -0.4628    1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6181    0.3166    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7008    0.4462    1.9641 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8729    2.5195   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6734    3.8974   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7579    2.7072   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1062    1.6494    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303    1.2463   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961   -0.1498   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547   -2.0296    3.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311   -3.7029    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777   -2.7243   -1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192   -1.8679   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    0.4742   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.6292   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733    3.7991   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2119    1.7061   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9840   -0.4201   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930   -1.5711   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159   -0.9237    2.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
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  9 10  1  0
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 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 15 27  1  0
 27 28  1  0
  8 29  1  0
 29 30  2  0
 30 31  1  0
 30  5  1  0
 28  9  2  0
 27 12  1  0
 26 17  1  0
 25 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 26 47  1  0
 29 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
INC-280NVP-inc280	ChEMBL
2-fluoro-N-Methyl-4-(7-(quinolin-6-yl-methyl)imidazo(1,2-b)(1,2,4)triazin-2-yl)benzamide	MeSH

Chemical Formula

C₂₃H₁₇FN₆O

Average Molecular Weight

412.428

Monoisotopic Molecular Weight

412.144787354

IUPAC Name

2-fluoro-N-methyl-4-{7-[(quinolin-6-yl)methyl]imidazo[1,2-b][1,2,4]triazin-2-yl}benzamide

Traditional Name

2-fluoro-N-methyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide

CAS Registry Number

Not Available

SMILES

CNC(=O)C1=CC=C(C=C1F)C1=NN2C(CC3=CC=C4N=CC=CC4=C3)=CN=C2N=C1

InChI Identifier

InChI=1S/C23H17FN6O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20/h2-9,11-13H,10H2,1H3,(H,25,31)

InChI Key

LIOLIMKSCNQPLV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Not Available

Direct Parent

Quinolines and derivatives

Alternative Parents

Substituents

Quinoline
2-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Imidazo[1,2-a][1,2,4]triazine
Benzamide
Benzoic acid or derivatives
Benzoyl
Halobenzene
Fluorobenzene
N-substituted imidazole
Aryl fluoride
Aryl halide
Pyridine
Benzenoid
1,2,4-triazine
Triazine
Monocyclic benzene moiety
Imidazole
Heteroaromatic compound
Vinylogous halide
Azole
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Azacycle
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organofluoride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.04	ALOGPS
logP	2.96	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.77	ChemAxon
pKa (Strongest Basic)	4.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	125.27 m³·mol⁻¹	ChemAxon
Polarizability	42.1 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	197.308	30932474
DeepCCS	[M-H]-	194.95	30932474
DeepCCS	[M-2H]-	228.352	30932474
DeepCCS	[M+Na]+	203.58	30932474
AllCCS	[M+H]+	199.2	32859911
AllCCS	[M+H-H2O]+	196.6	32859911
AllCCS	[M+NH4]+	201.6	32859911
AllCCS	[M+Na]+	202.3	32859911
AllCCS	[M-H]-	197.4	32859911
AllCCS	[M+Na-2H]-	197.0	32859911
AllCCS	[M+HCOO]-	196.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Capmatinib	CNC(=O)C1=CC=C(C=C1F)C1=NN2C(CC3=CC=C4N=CC=CC4=C3)=CN=C2N=C1	4795.8	Standard polar	33892256
Capmatinib	CNC(=O)C1=CC=C(C=C1F)C1=NN2C(CC3=CC=C4N=CC=CC4=C3)=CN=C2N=C1	3857.7	Standard non polar	33892256
Capmatinib	CNC(=O)C1=CC=C(C=C1F)C1=NN2C(CC3=CC=C4N=CC=CC4=C3)=CN=C2N=C1	4445.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Capmatinib,1TMS,isomer #1	CN(C(=O)C1=CC=C(C2=NN3C(CC4=CC=C5N=CC=CC5=C4)=CN=C3N=C2)C=C1F)[Si](C)(C)C	4127.4	Semi standard non polar	33892256
Capmatinib,1TMS,isomer #1	CN(C(=O)C1=CC=C(C2=NN3C(CC4=CC=C5N=CC=CC5=C4)=CN=C3N=C2)C=C1F)[Si](C)(C)C	4046.7	Standard non polar	33892256
Capmatinib,1TMS,isomer #1	CN(C(=O)C1=CC=C(C2=NN3C(CC4=CC=C5N=CC=CC5=C4)=CN=C3N=C2)C=C1F)[Si](C)(C)C	5209.9	Standard polar	33892256
Capmatinib,1TBDMS,isomer #1	CN(C(=O)C1=CC=C(C2=NN3C(CC4=CC=C5N=CC=CC5=C4)=CN=C3N=C2)C=C1F)[Si](C)(C)C(C)(C)C	4346.2	Semi standard non polar	33892256
Capmatinib,1TBDMS,isomer #1	CN(C(=O)C1=CC=C(C2=NN3C(CC4=CC=C5N=CC=CC5=C4)=CN=C3N=C2)C=C1F)[Si](C)(C)C(C)(C)C	4231.1	Standard non polar	33892256
Capmatinib,1TBDMS,isomer #1	CN(C(=O)C1=CC=C(C2=NN3C(CC4=CC=C5N=CC=CC5=C4)=CN=C3N=C2)C=C1F)[Si](C)(C)C(C)(C)C	5240.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Capmatinib GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-1809000000-d62f7a3b9d4a5fbb45b1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capmatinib 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 - Capmatinib 10V, Positive-QTOF	splash10-03di-0001900000-0cc6d4d4bc96a5d46f54	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capmatinib 20V, Positive-QTOF	splash10-03di-0107900000-425c737fbedbcd8bc5ad	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capmatinib 40V, Positive-QTOF	splash10-004i-1912000000-79e16910c22603b36cce	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capmatinib 10V, Negative-QTOF	splash10-03di-0001900000-8ac0b88435e7f5e1f167	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capmatinib 20V, Negative-QTOF	splash10-03di-2056900000-1b386b29b4bf02fd6ab3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capmatinib 40V, Negative-QTOF	splash10-0pdi-7469000000-82eb0ed7ecfee504acfa	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capmatinib 10V, Positive-QTOF	splash10-03di-0003900000-d9aa53ade067433bbf93	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capmatinib 20V, Positive-QTOF	splash10-001i-0009200000-b9682800f486c3b7c4b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capmatinib 40V, Positive-QTOF	splash10-0pvl-0739000000-bf6e990134c6a304b897	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capmatinib 10V, Negative-QTOF	splash10-03di-0004900000-0c20e40b9710bc4c99be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capmatinib 20V, Negative-QTOF	splash10-0gvx-0009200000-e3076d5dd4287363d8c5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capmatinib 40V, Negative-QTOF	splash10-0ufr-0951000000-d57ae80d4509ee03e237	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

DB11791

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25069712

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Capmatinib

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Capmatinib (HMDB0249595)

MOL for HMDB0249595 (Capmatinib)

3D MOL for HMDB0249595 (Capmatinib)

3D SDF for HMDB0249595 (Capmatinib)

3D-SDF for HMDB0249595 (Capmatinib)

PDB for HMDB0249595 (Capmatinib)

3D PDB for HMDB0249595 (Capmatinib)

SMILES for HMDB0249595 (Capmatinib)

INCHI for HMDB0249595 (Capmatinib)

Structure for HMDB0249595 (Capmatinib)

3D Structure for HMDB0249595 (Capmatinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra