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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:23:31 UTC

Update Date

2021-09-26 23:01:50 UTC

HMDB ID

HMDB0250388

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cobimetinib

Description

Cobimetinib belongs to the class of organic compounds known as anthranilamides. These are aromatic compound containing a benzene carboxamide moiety that carries an amine group at the 2-position of the benzene ring. Based on a literature review a significant number of articles have been published on Cobimetinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cobimetinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cobimetinib 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


  Mrv1652309112109232D          

 30 33  0  0  0  0            999 V2000
   -1.2491   -2.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356   -1.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -1.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -2.3322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -3.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -3.3427    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
    1.2978   -4.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -4.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.3542    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.1792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.3542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.6542    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.1792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -3.1291    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  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
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 14 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
 25 28  1  0  0  0  0
 23 29  1  0  0  0  0
  7 30  1  0  0  0  0
M  END

HMDB0250388
     RDKit          3D
Cobimetinib
 51 54  0  0  0  0  0  0  0  0999 V2000
    1.5842    0.3938    1.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.9220    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676    1.7499   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    2.3547   -1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    3.1454   -2.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    3.3220   -1.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    4.0950   -2.8084 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769    2.7136   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921    2.9159   -0.6293 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242    1.9297   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917    1.2941    1.1077 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    0.0088    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697   -0.6659   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160   -1.9253   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679   -2.5675    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2097   -4.4962    0.5227 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536   -1.9057    1.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8084   -0.6440    2.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148   -0.0209    3.2861 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    0.6241    0.4001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429   -0.2134    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030    0.0857    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378    0.8189    1.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -1.0979   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605   -2.0429    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578   -1.6792    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630   -1.2868    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119   -0.3031   -0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028   -0.6656   -1.3250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993    0.9103   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570    2.2202   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417    3.6197   -3.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    1.7564    2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319   -0.1576   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083   -2.4191   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973   -2.4348    2.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    0.1487    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -1.2893    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    1.1983    1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -1.6124   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147   -2.0231    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500   -3.1170    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525   -0.9026    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982   -2.5891    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7462   -0.7616    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391   -2.1842   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8527   -0.2495   -1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2639    0.7029   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142   -0.1796   -2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127    0.5161   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    1.9882   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 22 30  1  0
 10  3  1  0
 18 12  1  0
 30 20  1  0
 29 24  1  0
  4 31  1  0
  5 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 21 37  1  0
 21 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 30 51  1  0
M  END


  Mrv1652309112109232D          

 30 33  0  0  0  0            999 V2000
   -1.2491   -2.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356   -1.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -1.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -2.3322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -3.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -3.3427    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
    1.2978   -4.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -4.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.3542    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.1792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.3542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.6542    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.1792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -3.1291    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  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
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 14 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
 25 28  1  0  0  0  0
 23 29  1  0  0  0  0
  7 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250388

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)C1CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2

> <INCHI_KEY>
BSMCAPRUBJMWDF-UHFFFAOYSA-N

> <FORMULA>
C21H21F3IN3O2

> <MOLECULAR_WEIGHT>
531.318

> <EXACT_MASS>
531.06306

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
45.261222150154424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzoyl}-3-(piperidin-2-yl)azetidin-3-ol

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
5.035852919333333

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.013990403643238

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.36597643020897

> <JCHEM_PKA_STRONGEST_BASIC>
9.757756959676243

> <JCHEM_POLAR_SURFACE_AREA>
64.60000000000001

> <JCHEM_REFRACTIVITY>
115.84740000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzoyl}-3-(piperidin-2-yl)azetidin-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250388
     RDKit          3D
Cobimetinib
 51 54  0  0  0  0  0  0  0  0999 V2000
    1.5842    0.3938    1.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.9220    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676    1.7499   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    2.3547   -1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    3.1454   -2.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    3.3220   -1.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    4.0950   -2.8084 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769    2.7136   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921    2.9159   -0.6293 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242    1.9297   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917    1.2941    1.1077 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    0.0088    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697   -0.6659   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160   -1.9253   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679   -2.5675    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2097   -4.4962    0.5227 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536   -1.9057    1.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8084   -0.6440    2.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148   -0.0209    3.2861 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    0.6241    0.4001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429   -0.2134    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030    0.0857    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378    0.8189    1.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -1.0979   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605   -2.0429    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578   -1.6792    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630   -1.2868    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119   -0.3031   -0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028   -0.6656   -1.3250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993    0.9103   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570    2.2202   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417    3.6197   -3.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    1.7564    2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319   -0.1576   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083   -2.4191   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973   -2.4348    2.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    0.1487    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -1.2893    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    1.1983    1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -1.6124   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147   -2.0231    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500   -3.1170    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525   -0.9026    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982   -2.5891    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7462   -0.7616    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391   -2.1842   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8527   -0.2495   -1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2639    0.7029   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142   -0.1796   -2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127    0.5161   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    1.9882   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 22 30  1  0
 10  3  1  0
 18 12  1  0
 30 20  1  0
 29 24  1  0
  4 31  1  0
  5 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 21 37  1  0
 21 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 30 51  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.332  -5.151   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.933  -3.663   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.446  -3.265   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.643  -4.354   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.245  -5.841   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.243  -6.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.423  -8.019   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334  -9.108   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.245  -8.019   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -10.648   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667 -11.418   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000 -11.418   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000 -12.958   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -13.728   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667 -12.958   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667 -11.418   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334 -10.648   0.000  0.00  0.00           C+0
HETATM   19  F   UNK     0      -4.001 -13.728   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0      -1.334 -15.268   0.000  0.00  0.00           F+0
HETATM   21  N   UNK     0       1.334 -13.728   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.334 -15.268   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667 -16.038   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667 -17.578   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334 -18.348   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000 -17.578   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000 -16.038   0.000  0.00  0.00           C+0
HETATM   28  I   UNK     0       1.334 -19.888   0.000  0.00  0.00           I+0
HETATM   29  F   UNK     0       4.001 -15.268   0.000  0.00  0.00           F+0
HETATM   30  O   UNK     0       2.423  -5.841   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   10   30                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    7                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16                                                            
CONECT   20   15                                                            
CONECT   21   14   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25                                                            
CONECT   29   23                                                            
CONECT   30    7                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0250388
HETATM    1  O1  UNL     1       1.584   0.394   1.551  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.000   0.922   0.540  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.768   1.750  -0.351  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.223   2.355  -1.460  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.996   3.145  -2.292  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.322   3.322  -1.999  1.00  0.00           C  
HETATM    7  F1  UNL     1       4.087   4.095  -2.808  1.00  0.00           F  
HETATM    8  C6  UNL     1       3.877   2.714  -0.881  1.00  0.00           C  
HETATM    9  F2  UNL     1       5.192   2.916  -0.629  1.00  0.00           F  
HETATM   10  C7  UNL     1       3.124   1.930  -0.050  1.00  0.00           C  
HETATM   11  N1  UNL     1       3.692   1.294   1.108  1.00  0.00           N  
HETATM   12  C8  UNL     1       4.252   0.009   0.986  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.270  -0.666  -0.239  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.816  -1.925  -0.372  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.368  -2.568   0.705  1.00  0.00           C  
HETATM   16  I1  UNL     1       6.210  -4.496   0.523  1.00  0.00           I  
HETATM   17  C12 UNL     1       5.354  -1.906   1.918  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.808  -0.644   2.060  1.00  0.00           C  
HETATM   19  F3  UNL     1       4.815  -0.021   3.286  1.00  0.00           F  
HETATM   20  N2  UNL     1      -0.391   0.624   0.400  1.00  0.00           N  
HETATM   21  C14 UNL     1      -1.243  -0.213   1.266  1.00  0.00           C  
HETATM   22  C15 UNL     1      -2.403   0.086   0.408  1.00  0.00           C  
HETATM   23  O2  UNL     1      -3.438   0.819   1.007  1.00  0.00           O  
HETATM   24  C16 UNL     1      -2.999  -1.098  -0.321  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.561  -2.043   0.678  1.00  0.00           C  
HETATM   26  C18 UNL     1      -4.958  -1.679   1.131  1.00  0.00           C  
HETATM   27  C19 UNL     1      -5.863  -1.287   0.008  1.00  0.00           C  
HETATM   28  C20 UNL     1      -5.212  -0.303  -0.907  1.00  0.00           C  
HETATM   29  N3  UNL     1      -3.903  -0.666  -1.325  1.00  0.00           N  
HETATM   30  C21 UNL     1      -1.499   0.910  -0.469  1.00  0.00           C  
HETATM   31  H1  UNL     1       0.157   2.220  -1.709  1.00  0.00           H  
HETATM   32  H2  UNL     1       1.542   3.620  -3.173  1.00  0.00           H  
HETATM   33  H3  UNL     1       3.702   1.756   2.041  1.00  0.00           H  
HETATM   34  H4  UNL     1       3.832  -0.158  -1.095  1.00  0.00           H  
HETATM   35  H5  UNL     1       4.808  -2.419  -1.354  1.00  0.00           H  
HETATM   36  H6  UNL     1       5.797  -2.435   2.760  1.00  0.00           H  
HETATM   37  H7  UNL     1      -1.275   0.149   2.320  1.00  0.00           H  
HETATM   38  H8  UNL     1      -0.936  -1.289   1.206  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.145   1.198   1.870  1.00  0.00           H  
HETATM   40  H10 UNL     1      -2.140  -1.612  -0.840  1.00  0.00           H  
HETATM   41  H11 UNL     1      -2.915  -2.023   1.583  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.550  -3.117   0.332  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.952  -0.903   1.929  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.398  -2.589   1.611  1.00  0.00           H  
HETATM   45  H15 UNL     1      -6.746  -0.762   0.475  1.00  0.00           H  
HETATM   46  H16 UNL     1      -6.239  -2.184  -0.550  1.00  0.00           H  
HETATM   47  H17 UNL     1      -5.853  -0.250  -1.833  1.00  0.00           H  
HETATM   48  H18 UNL     1      -5.264   0.703  -0.442  1.00  0.00           H  
HETATM   49  H19 UNL     1      -3.514  -0.180  -2.129  1.00  0.00           H  
HETATM   50  H20 UNL     1      -1.413   0.516  -1.516  1.00  0.00           H  
HETATM   51  H21 UNL     1      -1.786   1.988  -0.471  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   20
CONECT    3    4    4   10
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7    8
CONECT    8    9   10   10
CONECT   10   11
CONECT   11   12   33
CONECT   12   13   13   18
CONECT   13   14   34
CONECT   14   15   15   35
CONECT   15   16   17
CONECT   17   18   18   36
CONECT   18   19
CONECT   20   21   30
CONECT   21   22   37   38
CONECT   22   23   24   30
CONECT   23   39
CONECT   24   25   29   40
CONECT   25   26   41   42
CONECT   26   27   43   44
CONECT   27   28   45   46
CONECT   28   29   47   48
CONECT   29   49
CONECT   30   50   51
END

HMDB0250388
     RDKit          3D
Cobimetinib
 51 54  0  0  0  0  0  0  0  0999 V2000
    1.5842    0.3938    1.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.9220    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676    1.7499   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    2.3547   -1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    3.1454   -2.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    3.3220   -1.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    4.0950   -2.8084 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769    2.7136   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921    2.9159   -0.6293 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242    1.9297   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917    1.2941    1.1077 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    0.0088    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697   -0.6659   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160   -1.9253   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679   -2.5675    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2097   -4.4962    0.5227 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536   -1.9057    1.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8084   -0.6440    2.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148   -0.0209    3.2861 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    0.6241    0.4001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429   -0.2134    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030    0.0857    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378    0.8189    1.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -1.0979   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605   -2.0429    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578   -1.6792    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630   -1.2868    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119   -0.3031   -0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028   -0.6656   -1.3250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993    0.9103   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570    2.2202   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417    3.6197   -3.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    1.7564    2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319   -0.1576   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083   -2.4191   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973   -2.4348    2.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    0.1487    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -1.2893    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    1.1983    1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -1.6124   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147   -2.0231    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500   -3.1170    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525   -0.9026    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982   -2.5891    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7462   -0.7616    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391   -2.1842   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8527   -0.2495   -1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2639    0.7029   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142   -0.1796   -2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127    0.5161   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    1.9882   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 22 30  1  0
 10  3  1  0
 18 12  1  0
 30 20  1  0
 29 24  1  0
  4 31  1  0
  5 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 21 37  1  0
 21 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 30 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₁F₃IN₃O₂

Average Molecular Weight

531.318

Monoisotopic Molecular Weight

531.06306

IUPAC Name

1-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzoyl}-3-(piperidin-2-yl)azetidin-3-ol

Traditional Name

1-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzoyl}-3-(piperidin-2-yl)azetidin-3-ol

CAS Registry Number

Not Available

SMILES

OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)C1CCCCN1

InChI Identifier

InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2

InChI Key

BSMCAPRUBJMWDF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthranilamides. These are aromatic compound containing a benzene carboxamide moiety that carries an amine group at the 2-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Anthranilamides

Alternative Parents

Substituents

Aminobenzamide
Anthranilamide
Aminobenzoic acid or derivatives
3-halobenzoic acid or derivatives
2-aminobenzamide
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzoyl
Aniline or substituted anilines
Iodobenzene
Halobenzene
Fluorobenzene
Aryl fluoride
Piperidine
Aryl halide
Aryl iodide
Tertiary carboxylic acid amide
Tertiary alcohol
Vinylogous amide
1,2-aminoalcohol
Amino acid or derivatives
Azetidine
Carboxamide group
Azacycle
Secondary amine
Organoheterocyclic compound
Secondary aliphatic amine
Carboxylic acid derivative
Organonitrogen compound
Alcohol
Organooxygen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organohalogen compound
Organofluoride
Organoiodide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0250388)

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	3.35	ALOGPS
logP	5.04	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.37	ChemAxon
pKa (Strongest Basic)	9.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	64.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	115.85 m³·mol⁻¹	ChemAxon
Polarizability	45.26 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	210.198	30932474
DeepCCS	[M-H]-	207.84	30932474
DeepCCS	[M-2H]-	241.581	30932474
DeepCCS	[M+Na]+	216.682	30932474
AllCCS	[M+H]+	205.7	32859911
AllCCS	[M+H-H2O]+	203.9	32859911
AllCCS	[M+NH4]+	207.3	32859911
AllCCS	[M+Na]+	207.7	32859911
AllCCS	[M-H]-	200.1	32859911
AllCCS	[M+Na-2H]-	201.0	32859911
AllCCS	[M+HCOO]-	202.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cobimetinib	OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)C1CCCCN1	3796.0	Standard polar	33892256
Cobimetinib	OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)C1CCCCN1	3333.8	Standard non polar	33892256
Cobimetinib	OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)C1CCCCN1	3489.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cobimetinib,2TMS,isomer #1	C[Si](C)(C)OC1(C2CCCCN2[Si](C)(C)C)CN(C(=O)C2=CC=C(F)C(F)=C2NC2=CC=C(I)C=C2F)C1	3435.9	Semi standard non polar	33892256
Cobimetinib,2TMS,isomer #1	C[Si](C)(C)OC1(C2CCCCN2[Si](C)(C)C)CN(C(=O)C2=CC=C(F)C(F)=C2NC2=CC=C(I)C=C2F)C1	3271.6	Standard non polar	33892256
Cobimetinib,2TMS,isomer #1	C[Si](C)(C)OC1(C2CCCCN2[Si](C)(C)C)CN(C(=O)C2=CC=C(F)C(F)=C2NC2=CC=C(I)C=C2F)C1	3886.2	Standard polar	33892256
Cobimetinib,2TMS,isomer #2	C[Si](C)(C)OC1(C2CCCCN2)CN(C(=O)C2=CC=C(F)C(F)=C2N(C2=CC=C(I)C=C2F)[Si](C)(C)C)C1	3324.5	Semi standard non polar	33892256
Cobimetinib,2TMS,isomer #2	C[Si](C)(C)OC1(C2CCCCN2)CN(C(=O)C2=CC=C(F)C(F)=C2N(C2=CC=C(I)C=C2F)[Si](C)(C)C)C1	3259.5	Standard non polar	33892256
Cobimetinib,2TMS,isomer #2	C[Si](C)(C)OC1(C2CCCCN2)CN(C(=O)C2=CC=C(F)C(F)=C2N(C2=CC=C(I)C=C2F)[Si](C)(C)C)C1	3659.7	Standard polar	33892256
Cobimetinib,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=C(I)C=C1F)C1=C(F)C(F)=CC=C1C(=O)N1CC(O)(C2CCCCN2[Si](C)(C)C)C1	3337.1	Semi standard non polar	33892256
Cobimetinib,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=C(I)C=C1F)C1=C(F)C(F)=CC=C1C(=O)N1CC(O)(C2CCCCN2[Si](C)(C)C)C1	3283.9	Standard non polar	33892256
Cobimetinib,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=C(I)C=C1F)C1=C(F)C(F)=CC=C1C(=O)N1CC(O)(C2CCCCN2[Si](C)(C)C)C1	3805.8	Standard polar	33892256
Cobimetinib,3TMS,isomer #1	C[Si](C)(C)OC1(C2CCCCN2[Si](C)(C)C)CN(C(=O)C2=CC=C(F)C(F)=C2N(C2=CC=C(I)C=C2F)[Si](C)(C)C)C1	3351.9	Semi standard non polar	33892256
Cobimetinib,3TMS,isomer #1	C[Si](C)(C)OC1(C2CCCCN2[Si](C)(C)C)CN(C(=O)C2=CC=C(F)C(F)=C2N(C2=CC=C(I)C=C2F)[Si](C)(C)C)C1	3325.6	Standard non polar	33892256
Cobimetinib,3TMS,isomer #1	C[Si](C)(C)OC1(C2CCCCN2[Si](C)(C)C)CN(C(=O)C2=CC=C(F)C(F)=C2N(C2=CC=C(I)C=C2F)[Si](C)(C)C)C1	3576.2	Standard polar	33892256
Cobimetinib,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1(C2CCCCN2[Si](C)(C)C(C)(C)C)CN(C(=O)C2=CC=C(F)C(F)=C2NC2=CC=C(I)C=C2F)C1	3876.3	Semi standard non polar	33892256
Cobimetinib,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1(C2CCCCN2[Si](C)(C)C(C)(C)C)CN(C(=O)C2=CC=C(F)C(F)=C2NC2=CC=C(I)C=C2F)C1	3643.8	Standard non polar	33892256
Cobimetinib,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1(C2CCCCN2[Si](C)(C)C(C)(C)C)CN(C(=O)C2=CC=C(F)C(F)=C2NC2=CC=C(I)C=C2F)C1	3971.9	Standard polar	33892256
Cobimetinib,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1(C2CCCCN2)CN(C(=O)C2=CC=C(F)C(F)=C2N(C2=CC=C(I)C=C2F)[Si](C)(C)C(C)(C)C)C1	3727.4	Semi standard non polar	33892256
Cobimetinib,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1(C2CCCCN2)CN(C(=O)C2=CC=C(F)C(F)=C2N(C2=CC=C(I)C=C2F)[Si](C)(C)C(C)(C)C)C1	3663.3	Standard non polar	33892256
Cobimetinib,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1(C2CCCCN2)CN(C(=O)C2=CC=C(F)C(F)=C2N(C2=CC=C(I)C=C2F)[Si](C)(C)C(C)(C)C)C1	3734.9	Standard polar	33892256
Cobimetinib,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C(I)C=C1F)C1=C(F)C(F)=CC=C1C(=O)N1CC(O)(C2CCCCN2[Si](C)(C)C(C)(C)C)C1	3791.4	Semi standard non polar	33892256
Cobimetinib,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C(I)C=C1F)C1=C(F)C(F)=CC=C1C(=O)N1CC(O)(C2CCCCN2[Si](C)(C)C(C)(C)C)C1	3657.6	Standard non polar	33892256
Cobimetinib,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C(I)C=C1F)C1=C(F)C(F)=CC=C1C(=O)N1CC(O)(C2CCCCN2[Si](C)(C)C(C)(C)C)C1	3920.0	Standard polar	33892256
Cobimetinib,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1(C2CCCCN2[Si](C)(C)C(C)(C)C)CN(C(=O)C2=CC=C(F)C(F)=C2N(C2=CC=C(I)C=C2F)[Si](C)(C)C(C)(C)C)C1	3983.2	Semi standard non polar	33892256
Cobimetinib,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1(C2CCCCN2[Si](C)(C)C(C)(C)C)CN(C(=O)C2=CC=C(F)C(F)=C2N(C2=CC=C(I)C=C2F)[Si](C)(C)C(C)(C)C)C1	3865.6	Standard non polar	33892256
Cobimetinib,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1(C2CCCCN2[Si](C)(C)C(C)(C)C)CN(C(=O)C2=CC=C(F)C(F)=C2N(C2=CC=C(I)C=C2F)[Si](C)(C)C(C)(C)C)C1	3726.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cobimetinib GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cobimetinib GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cobimetinib GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cobimetinib GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cobimetinib GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cobimetinib GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	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 - Cobimetinib 10V, Positive-QTOF	splash10-001i-0000090000-cddc2d7ac7cf2a9c9061	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cobimetinib 20V, Positive-QTOF	splash10-001i-0202290000-ade917d8f2b35c13de7c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cobimetinib 40V, Positive-QTOF	splash10-0gz0-1914340000-3617b697d1699aba230a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cobimetinib 10V, Negative-QTOF	splash10-001i-0000090000-0b4d5628fc60eca54897	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cobimetinib 20V, Negative-QTOF	splash10-01q9-0200190000-777a59e2fcf5ee787e17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cobimetinib 40V, Negative-QTOF	splash10-004i-3903440000-78e54c122000cf9613ed	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28637758

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cobimetinib

METLIN ID

Not Available

PubChem Compound

51038893

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 Cobimetinib (HMDB0250388)

MOL for HMDB0250388 (Cobimetinib)

3D MOL for HMDB0250388 (Cobimetinib)

3D SDF for HMDB0250388 (Cobimetinib)

3D-SDF for HMDB0250388 (Cobimetinib)

PDB for HMDB0250388 (Cobimetinib)

3D PDB for HMDB0250388 (Cobimetinib)

SMILES for HMDB0250388 (Cobimetinib)

INCHI for HMDB0250388 (Cobimetinib)

Structure for HMDB0250388 (Cobimetinib)

3D Structure for HMDB0250388 (Cobimetinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra