Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:50:42 UTC

Update Date

2021-09-26 23:11:06 UTC

HMDB ID

HMDB0255887

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Oclacitinib

Description

N-methyl-1-{4-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]cyclohexyl}methanesulfonamide belongs to the class of organic compounds known as pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions. N-methyl-1-{4-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]cyclohexyl}methanesulfonamide is a drug. Based on a literature review very few articles have been published on N-methyl-1-{4-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]cyclohexyl}methanesulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Oclacitinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Oclacitinib 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

HMDB0255887
     RDKit          3D
Oclacitinib
 46 48  0  0  0  0  0  0  0  0999 V2000
    4.7757   -0.9605    1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287   -0.0139    0.7360 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013    1.1123    0.0645 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.0289    2.0832   -0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    1.8014    1.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    0.2726   -0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    1.2095   -1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893    0.4470   -2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318   -0.4096   -1.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    0.4397   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.3795    0.2745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765   -1.4521    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003   -0.0388    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587    1.0825   -0.4843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307    1.4767   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4350    0.8087    0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657   -0.3091    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890   -1.1347    1.3926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2066   -2.0756    1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -1.8409    1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8474   -0.7095    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948    1.1568    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    2.0245   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511   -1.9468    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -0.6685    1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530   -1.0724    2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9011   -0.4864   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380   -0.4955   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764   -0.3310   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163    1.9017   -2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316    1.2143   -2.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -0.1625   -3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386   -0.8800   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678   -1.2274   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650    1.2313   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706   -1.3964    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165   -2.4760    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -1.3871    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238    2.3864   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0280   -1.0599    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5152   -2.9166    2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290   -2.4319    1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210    0.4438    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    1.8326    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    2.7440    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    2.5938   -1.1657 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  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 23  7  1  0
 21 13  1  0
 21 17  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
M  END


  Mrv1572001261617252D          

 23 25  0  0  0  0            999 V2000
    6.8513   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16  1  1  0  0  0  0
 17  8  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  2  0  0  0  0
 20  2  1  0  0  0  0
 20 12  1  0  0  0  0
 20 15  1  0  0  0  0
 23  9  1  0  0  0  0
 23 16  1  0  0  0  0
 23 21  2  0  0  0  0
 23 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255887

> <DATABASE_NAME>
hmdb

> <SMILES>
CNS(=O)(=O)CC1CCC(CC1)N(C)C1=NC=NC2=C1C=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N5O2S/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19)

> <INCHI_KEY>
HJWLJNBZVZDLAQ-UHFFFAOYSA-N

> <FORMULA>
C15H23N5O2S

> <MOLECULAR_WEIGHT>
337.44

> <EXACT_MASS>
337.157246175

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.47867229032737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-1-{4-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]cyclohexyl}methanesulfonamide

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.3052184700000007

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.565066703371286

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.252423777002463

> <JCHEM_PKA_STRONGEST_BASIC>
7.161385244271995

> <JCHEM_POLAR_SURFACE_AREA>
90.97999999999999

> <JCHEM_REFRACTIVITY>
90.74409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-1-{4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl}methanesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255887
     RDKit          3D
Oclacitinib
 46 48  0  0  0  0  0  0  0  0999 V2000
    4.7757   -0.9605    1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287   -0.0139    0.7360 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013    1.1123    0.0645 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.0289    2.0832   -0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    1.8014    1.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    0.2726   -0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    1.2095   -1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893    0.4470   -2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318   -0.4096   -1.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    0.4397   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.3795    0.2745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765   -1.4521    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003   -0.0388    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587    1.0825   -0.4843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307    1.4767   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4350    0.8087    0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657   -0.3091    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890   -1.1347    1.3926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2066   -2.0756    1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -1.8409    1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8474   -0.7095    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948    1.1568    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    2.0245   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511   -1.9468    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -0.6685    1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530   -1.0724    2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9011   -0.4864   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380   -0.4955   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764   -0.3310   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163    1.9017   -2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316    1.2143   -2.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -0.1625   -3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386   -0.8800   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678   -1.2274   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650    1.2313   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706   -1.3964    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165   -2.4760    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -1.3871    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238    2.3864   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0280   -1.0599    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5152   -2.9166    2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290   -2.4319    1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210    0.4438    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    1.8326    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    2.7440    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    2.5938   -1.1657 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  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 23  7  1  0
 21 13  1  0
 21 17  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
M  END

HEADER    PROTEIN                                 26-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-JAN-16         0                                  
HETATM    1  C   UNK     0      12.789  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.787  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.788  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.455  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      11.455  -8.470   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       6.121   2.310   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       7.454   0.000   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       6.121  -2.310   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      12.995  -6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.915  -6.930   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0      11.455  -6.930   0.000  0.00  0.00           S+0
CONECT    1   16                                                            
CONECT    2   20                                                            
CONECT    3    5   11                                                       
CONECT    4    6   11                                                       
CONECT    5    3   12                                                       
CONECT    6    4   12                                                       
CONECT    7    8   13                                                       
CONECT    8    7   17                                                       
CONECT    9   11   23                                                       
CONECT   10   18   19                                                       
CONECT   11    3    4    9                                                  
CONECT   12    5    6   20                                                  
CONECT   13    7   14   15                                                  
CONECT   14   13   17   18                                                  
CONECT   15   13   19   20                                                  
CONECT   16    1   23                                                       
CONECT   17    8   14                                                       
CONECT   18   10   14                                                       
CONECT   19   10   15                                                       
CONECT   20    2   12   15                                                  
CONECT   21   23                                                            
CONECT   22   23                                                            
CONECT   23    9   16   21   22                                             
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0255887
HETATM    1  C1  UNL     1       4.776  -0.961   1.591  1.00  0.00           C  
HETATM    2  N1  UNL     1       5.429  -0.014   0.736  1.00  0.00           N  
HETATM    3  S1  UNL     1       4.301   1.112   0.064  1.00  0.00           S  
HETATM    4  O1  UNL     1       5.029   2.083  -0.820  1.00  0.00           O  
HETATM    5  O2  UNL     1       3.630   1.801   1.225  1.00  0.00           O  
HETATM    6  C2  UNL     1       3.095   0.273  -0.934  1.00  0.00           C  
HETATM    7  C3  UNL     1       2.106   1.209  -1.541  1.00  0.00           C  
HETATM    8  C4  UNL     1       1.089   0.447  -2.392  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.232  -0.410  -1.495  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.506   0.440  -0.499  1.00  0.00           C  
HETATM   11  N2  UNL     1      -1.441  -0.380   0.274  1.00  0.00           N  
HETATM   12  C7  UNL     1      -0.877  -1.452   1.024  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.800  -0.039   0.221  1.00  0.00           C  
HETATM   14  N3  UNL     1      -3.159   1.083  -0.484  1.00  0.00           N  
HETATM   15  C9  UNL     1      -4.431   1.477  -0.575  1.00  0.00           C  
HETATM   16  N4  UNL     1      -5.435   0.809   0.012  1.00  0.00           N  
HETATM   17  C10 UNL     1      -5.166  -0.309   0.727  1.00  0.00           C  
HETATM   18  N5  UNL     1      -5.989  -1.135   1.393  1.00  0.00           N  
HETATM   19  C11 UNL     1      -5.207  -2.076   1.916  1.00  0.00           C  
HETATM   20  C12 UNL     1      -3.873  -1.841   1.577  1.00  0.00           C  
HETATM   21  C13 UNL     1      -3.847  -0.710   0.816  1.00  0.00           C  
HETATM   22  C14 UNL     1       0.495   1.157   0.371  1.00  0.00           C  
HETATM   23  C15 UNL     1       1.318   2.025  -0.569  1.00  0.00           C  
HETATM   24  H1  UNL     1       4.751  -1.947   1.085  1.00  0.00           H  
HETATM   25  H2  UNL     1       3.745  -0.669   1.877  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.353  -1.072   2.548  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.901  -0.486  -0.039  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.538  -0.496  -0.317  1.00  0.00           H  
HETATM   29  H6  UNL     1       3.576  -0.331  -1.731  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.616   1.902  -2.233  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.432   1.214  -2.837  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.618  -0.163  -3.134  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.539  -0.880  -2.175  1.00  0.00           H  
HETATM   34  H11 UNL     1       0.768  -1.227  -1.009  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.065   1.231  -1.037  1.00  0.00           H  
HETATM   36  H13 UNL     1       0.271  -1.396   0.957  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.116  -2.476   0.612  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.026  -1.387   2.129  1.00  0.00           H  
HETATM   39  H16 UNL     1      -4.624   2.386  -1.161  1.00  0.00           H  
HETATM   40  H17 UNL     1      -7.028  -1.060   1.484  1.00  0.00           H  
HETATM   41  H18 UNL     1      -5.515  -2.917   2.521  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.029  -2.432   1.855  1.00  0.00           H  
HETATM   43  H20 UNL     1       1.121   0.444   0.924  1.00  0.00           H  
HETATM   44  H21 UNL     1       0.028   1.833   1.100  1.00  0.00           H  
HETATM   45  H22 UNL     1       1.893   2.744   0.025  1.00  0.00           H  
HETATM   46  H23 UNL     1       0.561   2.594  -1.166  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27
CONECT    3    4    4    5    5
CONECT    3    6
CONECT    6    7   28   29
CONECT    7    8   23   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   22   35
CONECT   11   12   13
CONECT   12   36   37   38
CONECT   13   14   14   21
CONECT   14   15
CONECT   15   16   16   39
CONECT   16   17
CONECT   17   18   21   21
CONECT   18   19   40
CONECT   19   20   20   41
CONECT   20   21   42
CONECT   22   23   43   44
CONECT   23   45   46
END

HMDB0255887
     RDKit          3D
Oclacitinib
 46 48  0  0  0  0  0  0  0  0999 V2000
    4.7757   -0.9605    1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287   -0.0139    0.7360 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013    1.1123    0.0645 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.0289    2.0832   -0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    1.8014    1.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    0.2726   -0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    1.2095   -1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893    0.4470   -2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318   -0.4096   -1.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    0.4397   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.3795    0.2745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765   -1.4521    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003   -0.0388    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587    1.0825   -0.4843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307    1.4767   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4350    0.8087    0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657   -0.3091    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890   -1.1347    1.3926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2066   -2.0756    1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -1.8409    1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8474   -0.7095    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948    1.1568    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    2.0245   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511   -1.9468    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -0.6685    1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530   -1.0724    2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9011   -0.4864   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380   -0.4955   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764   -0.3310   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163    1.9017   -2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316    1.2143   -2.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -0.1625   -3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386   -0.8800   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678   -1.2274   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650    1.2313   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706   -1.3964    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165   -2.4760    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -1.3871    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238    2.3864   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0280   -1.0599    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5152   -2.9166    2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290   -2.4319    1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210    0.4438    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    1.8326    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    2.7440    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    2.5938   -1.1657 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  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 23  7  1  0
 21 13  1  0
 21 17  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Methyl-1-{4-[methyl({7h-pyrrolo[2,3-D]pyrimidin-4-yl})amino]cyclohexyl}methanesulphonamide	Generator
Apoquel	MeSH
Oclacitinib	MeSH

Chemical Formula

C₁₅H₂₃N₅O₂S

Average Molecular Weight

337.44

Monoisotopic Molecular Weight

337.157246175

IUPAC Name

N-methyl-1-{4-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]cyclohexyl}methanesulfonamide

Traditional Name

N-methyl-1-{4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl}methanesulfonamide

CAS Registry Number

Not Available

SMILES

CNS(=O)(=O)CC1CCC(CC1)N(C)C1=NC=NC2=C1C=CN2

InChI Identifier

InChI=1S/C15H23N5O2S/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19)

InChI Key

HJWLJNBZVZDLAQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolopyrimidines

Sub Class

Pyrrolo[2,3-d]pyrimidines

Direct Parent

Pyrrolo[2,3-d]pyrimidines

Alternative Parents

Substituents

Pyrrolo[2,3-d]pyrimidine
Dialkylarylamine
Aminopyrimidine
Pyrimidine
Organic sulfonic acid amide
Organosulfonic acid amide
Imidolactam
Pyrrole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Heteroaromatic compound
Azacycle
Organonitrogen compound
Organopnictogen compound
Organic oxide
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen 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)

Source

Exogenous

Exogenous (HMDB: HMDB0255887)

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	1.25	ALOGPS
logP	1.31	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.25	ChemAxon
pKa (Strongest Basic)	7.16	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	90.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	90.74 m³·mol⁻¹	ChemAxon
Polarizability	35.48 Å³	ChemAxon
Number of Rings	3	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]+	170.228	30932474
DeepCCS	[M-H]-	167.87	30932474
DeepCCS	[M-2H]-	201.353	30932474
DeepCCS	[M+Na]+	176.58	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.7648 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.17 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1533.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	179.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	118.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	102.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	290.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	312.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	714.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	675.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	75.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	775.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	177.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	231.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	688.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	495.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	112.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oclacitinib	CNS(=O)(=O)CC1CCC(CC1)N(C)C1=NC=NC2=C1C=CN2	4657.1	Standard polar	33892256
Oclacitinib	CNS(=O)(=O)CC1CCC(CC1)N(C)C1=NC=NC2=C1C=CN2	3234.1	Standard non polar	33892256
Oclacitinib	CNS(=O)(=O)CC1CCC(CC1)N(C)C1=NC=NC2=C1C=CN2	3264.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oclacitinib,1TMS,isomer #1	CN(C1=NC=NC2=C1C=C[NH]2)C1CCC(CS(=O)(=O)N(C)[Si](C)(C)C)CC1	3110.4	Semi standard non polar	33892256
Oclacitinib,1TMS,isomer #1	CN(C1=NC=NC2=C1C=C[NH]2)C1CCC(CS(=O)(=O)N(C)[Si](C)(C)C)CC1	2895.3	Standard non polar	33892256
Oclacitinib,1TMS,isomer #1	CN(C1=NC=NC2=C1C=C[NH]2)C1CCC(CS(=O)(=O)N(C)[Si](C)(C)C)CC1	4440.5	Standard polar	33892256
Oclacitinib,1TMS,isomer #2	CNS(=O)(=O)CC1CCC(N(C)C2=NC=NC3=C2C=CN3[Si](C)(C)C)CC1	3140.0	Semi standard non polar	33892256
Oclacitinib,1TMS,isomer #2	CNS(=O)(=O)CC1CCC(N(C)C2=NC=NC3=C2C=CN3[Si](C)(C)C)CC1	2895.6	Standard non polar	33892256
Oclacitinib,1TMS,isomer #2	CNS(=O)(=O)CC1CCC(N(C)C2=NC=NC3=C2C=CN3[Si](C)(C)C)CC1	4585.8	Standard polar	33892256
Oclacitinib,2TMS,isomer #1	CN(C1=NC=NC2=C1C=CN2[Si](C)(C)C)C1CCC(CS(=O)(=O)N(C)[Si](C)(C)C)CC1	3081.8	Semi standard non polar	33892256
Oclacitinib,2TMS,isomer #1	CN(C1=NC=NC2=C1C=CN2[Si](C)(C)C)C1CCC(CS(=O)(=O)N(C)[Si](C)(C)C)CC1	3075.4	Standard non polar	33892256
Oclacitinib,2TMS,isomer #1	CN(C1=NC=NC2=C1C=CN2[Si](C)(C)C)C1CCC(CS(=O)(=O)N(C)[Si](C)(C)C)CC1	4179.6	Standard polar	33892256
Oclacitinib,1TBDMS,isomer #1	CN(C1=NC=NC2=C1C=C[NH]2)C1CCC(CS(=O)(=O)N(C)[Si](C)(C)C(C)(C)C)CC1	3333.6	Semi standard non polar	33892256
Oclacitinib,1TBDMS,isomer #1	CN(C1=NC=NC2=C1C=C[NH]2)C1CCC(CS(=O)(=O)N(C)[Si](C)(C)C(C)(C)C)CC1	3180.0	Standard non polar	33892256
Oclacitinib,1TBDMS,isomer #1	CN(C1=NC=NC2=C1C=C[NH]2)C1CCC(CS(=O)(=O)N(C)[Si](C)(C)C(C)(C)C)CC1	4463.1	Standard polar	33892256
Oclacitinib,1TBDMS,isomer #2	CNS(=O)(=O)CC1CCC(N(C)C2=NC=NC3=C2C=CN3[Si](C)(C)C(C)(C)C)CC1	3327.9	Semi standard non polar	33892256
Oclacitinib,1TBDMS,isomer #2	CNS(=O)(=O)CC1CCC(N(C)C2=NC=NC3=C2C=CN3[Si](C)(C)C(C)(C)C)CC1	3164.6	Standard non polar	33892256
Oclacitinib,1TBDMS,isomer #2	CNS(=O)(=O)CC1CCC(N(C)C2=NC=NC3=C2C=CN3[Si](C)(C)C(C)(C)C)CC1	4576.0	Standard polar	33892256
Oclacitinib,2TBDMS,isomer #1	CN(C1=NC=NC2=C1C=CN2[Si](C)(C)C(C)(C)C)C1CCC(CS(=O)(=O)N(C)[Si](C)(C)C(C)(C)C)CC1	3501.0	Semi standard non polar	33892256
Oclacitinib,2TBDMS,isomer #1	CN(C1=NC=NC2=C1C=CN2[Si](C)(C)C(C)(C)C)C1CCC(CS(=O)(=O)N(C)[Si](C)(C)C(C)(C)C)CC1	3602.0	Standard non polar	33892256
Oclacitinib,2TBDMS,isomer #1	CN(C1=NC=NC2=C1C=CN2[Si](C)(C)C(C)(C)C)C1CCC(CS(=O)(=O)N(C)[Si](C)(C)C(C)(C)C)CC1	4179.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Oclacitinib GC-MS (Non-derivatized) - 70eV, Positive	splash10-003f-7892000000-2006b44e88dfc50eb5c0	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oclacitinib 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 - Oclacitinib 10V, Positive-QTOF	splash10-0079-0009000000-9f4da786ab209e541a72	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oclacitinib 20V, Positive-QTOF	splash10-052f-1496000000-b6e464932f836e0bba9e	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oclacitinib 40V, Positive-QTOF	splash10-014i-3920000000-33794b4b3669c21a8a06	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oclacitinib 10V, Negative-QTOF	splash10-000i-3009000000-5950bf020625aace36bb	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oclacitinib 20V, Negative-QTOF	splash10-056u-9247000000-dc480444a102865b2cad	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oclacitinib 40V, Negative-QTOF	splash10-01r7-9620000000-c98964d0f66d8338e52a	2017-07-26	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

DB11441

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35143246

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44631938

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 Oclacitinib (HMDB0255887)

MOL for HMDB0255887 (Oclacitinib)

3D MOL for HMDB0255887 (Oclacitinib)

3D SDF for HMDB0255887 (Oclacitinib)

3D-SDF for HMDB0255887 (Oclacitinib)

PDB for HMDB0255887 (Oclacitinib)

3D PDB for HMDB0255887 (Oclacitinib)

SMILES for HMDB0255887 (Oclacitinib)

INCHI for HMDB0255887 (Oclacitinib)

Structure for HMDB0255887 (Oclacitinib)

3D Structure for HMDB0255887 (Oclacitinib)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra