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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:06:37 UTC

Update Date

2021-09-26 23:04:43 UTC

HMDB ID

HMDB0252256

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Filgotinib

Description

Filgotinib belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Based on a literature review a significant number of articles have been published on Filgotinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Filgotinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Filgotinib 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


  Mrv1652309112112062D          

 30 34  0  0  0  0            999 V2000
   -3.4054   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -5.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -6.0604    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -6.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -5.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  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  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 30  1  0  0  0  0
M  END

HMDB0252256
     RDKit          3D
Filgotinib
 53 57  0  0  0  0  0  0  0  0999 V2000
    6.9042    0.4310   -0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    1.4273    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.3831    0.4695 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    0.1931    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648   -0.9542   -0.2248 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790   -1.8731   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085   -3.1908   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -3.8606   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525   -3.2022   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342   -1.8770   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -1.2069    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071   -0.0536    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187    0.5591    1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095    0.0269    0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999    0.6909    1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024    0.3352    0.4747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7699    0.5793   -0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0113    1.3709   -1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4007    0.5799   -0.5858 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.5509    0.4148   -1.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7840    1.4262    0.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8274   -0.9758    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6607   -0.6726    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398   -1.1263    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -1.7349   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -1.2389    0.0076 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -0.0002    0.3501 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0221    2.6672    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0647    3.0345   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4848    2.5496    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    2.2189    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516   -3.6393   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -4.8928   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   -3.7662   -0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    0.3961    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380    1.4684    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783    0.4969    2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709    1.7949    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7222   -0.3228   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070    1.2031   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250    1.2358   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9227    2.4331   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4200   -1.6014   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5946   -1.5161    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1325   -0.2732    1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1876   -1.6187    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -1.5636   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339   -2.6229   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4466    3.5456    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0824    2.3768   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247    4.1067   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9001    3.2810    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9378    1.5579    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  2  0
 10 26  1  0
 26 27  1  0
  2 28  1  0
 28 29  1  0
 29 30  1  0
 27  4  2  0
 30 28  1  0
 26  6  1  0
 25 11  1  0
 23 16  1  0
  3 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
 30 52  1  0
 30 53  1  0
M  END


  Mrv1652309112112062D          

 30 34  0  0  0  0            999 V2000
   -3.4054   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -5.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -6.0604    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -6.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -5.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  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  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252256

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(NC1=NN2C(C=CC=C2C2=CC=C(CN3CCS(=O)(=O)CC3)C=C2)=N1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)

> <INCHI_KEY>
RIJLVEAXPNLDTC-UHFFFAOYSA-N

> <FORMULA>
C21H23N5O3S

> <MOLECULAR_WEIGHT>
425.51

> <EXACT_MASS>
425.152160795

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
45.11890188492368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(5-{4-[(1,1-dioxo-1lambda6-thiomorpholin-4-yl)methyl]phenyl}-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.030079785

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.706563830136977

> <JCHEM_PKA_STRONGEST_BASIC>
3.31951202517699

> <JCHEM_POLAR_SURFACE_AREA>
96.67000000000002

> <JCHEM_REFRACTIVITY>
126.11809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-{4-[(1,1-dioxo-1lambda6-thiomorpholin-4-yl)methyl]phenyl}-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252256
     RDKit          3D
Filgotinib
 53 57  0  0  0  0  0  0  0  0999 V2000
    6.9042    0.4310   -0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    1.4273    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.3831    0.4695 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    0.1931    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648   -0.9542   -0.2248 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790   -1.8731   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085   -3.1908   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -3.8606   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525   -3.2022   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342   -1.8770   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -1.2069    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071   -0.0536    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187    0.5591    1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095    0.0269    0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999    0.6909    1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024    0.3352    0.4747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7699    0.5793   -0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0113    1.3709   -1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4007    0.5799   -0.5858 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.5509    0.4148   -1.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7840    1.4262    0.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8274   -0.9758    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6607   -0.6726    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398   -1.1263    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -1.7349   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -1.2389    0.0076 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -0.0002    0.3501 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0221    2.6672    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0647    3.0345   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4848    2.5496    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    2.2189    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516   -3.6393   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -4.8928   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   -3.7662   -0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    0.3961    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380    1.4684    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783    0.4969    2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709    1.7949    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7222   -0.3228   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070    1.2031   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250    1.2358   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9227    2.4331   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4200   -1.6014   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5946   -1.5161    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1325   -0.2732    1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1876   -1.6187    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -1.5636   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339   -2.6229   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4466    3.5456    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0824    2.3768   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247    4.1067   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9001    3.2810    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9378    1.5579    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  2  0
 10 26  1  0
 26 27  1  0
  2 28  1  0
 28 29  1  0
 29 30  1  0
 27  4  2  0
 30 28  1  0
 26  6  1  0
 25 11  1  0
 23 16  1  0
  3 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
 30 52  1  0
 30 53  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      -6.357  -0.739   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.357   0.801   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.023   0.031   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.483   0.031   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.713   1.365   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -2.713  -1.303   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       1.197  -2.073   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.530  -7.463   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.197  -6.693   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.197  -5.153   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.530  -9.003   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       1.197  -9.773   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.197 -11.313   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.137 -12.083   0.000  0.00  0.00           C+0
HETATM   26  S   UNK     0      -1.471 -11.313   0.000  0.00  0.00           S+0
HETATM   27  O   UNK     0      -1.997 -12.760   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.987 -11.045   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.471  -9.773   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.137  -9.003   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    3                                                       
CONECT    3    2    1    4                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    7                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   23                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

COMPND    HMDB0252256
HETATM    1  O1  UNL     1       6.904   0.431  -0.133  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.254   1.427   0.272  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.850   1.383   0.470  1.00  0.00           N  
HETATM    4  C2  UNL     1       4.120   0.193   0.211  1.00  0.00           C  
HETATM    5  N2  UNL     1       4.665  -0.954  -0.225  1.00  0.00           N  
HETATM    6  C3  UNL     1       3.679  -1.873  -0.361  1.00  0.00           C  
HETATM    7  C4  UNL     1       3.708  -3.191  -0.778  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.512  -3.861  -0.812  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.353  -3.202  -0.434  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.334  -1.877  -0.016  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.097  -1.207   0.348  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.007  -0.054   1.086  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.219   0.559   1.381  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.410   0.027   0.938  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.700   0.691   1.268  1.00  0.00           C  
HETATM   16  N3  UNL     1      -4.802   0.335   0.475  1.00  0.00           N  
HETATM   17  C13 UNL     1      -4.770   0.579  -0.913  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.011   1.371  -1.361  1.00  0.00           C  
HETATM   19  S1  UNL     1      -7.401   0.580  -0.586  1.00  0.00           S  
HETATM   20  O2  UNL     1      -8.551   0.415  -1.530  1.00  0.00           O  
HETATM   21  O3  UNL     1      -7.784   1.426   0.609  1.00  0.00           O  
HETATM   22  C15 UNL     1      -6.827  -0.976   0.053  1.00  0.00           C  
HETATM   23  C16 UNL     1      -5.661  -0.673   0.969  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.340  -1.126   0.199  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.119  -1.735  -0.094  1.00  0.00           C  
HETATM   26  N4  UNL     1       2.531  -1.239   0.008  1.00  0.00           N  
HETATM   27  N5  UNL     1       2.798  -0.000   0.350  1.00  0.00           N  
HETATM   28  C19 UNL     1       7.022   2.667   0.540  1.00  0.00           C  
HETATM   29  C20 UNL     1       8.065   3.034  -0.550  1.00  0.00           C  
HETATM   30  C21 UNL     1       8.485   2.550   0.778  1.00  0.00           C  
HETATM   31  H1  UNL     1       4.338   2.219   0.805  1.00  0.00           H  
HETATM   32  H2  UNL     1       4.652  -3.639  -1.058  1.00  0.00           H  
HETATM   33  H3  UNL     1       2.512  -4.893  -1.135  1.00  0.00           H  
HETATM   34  H4  UNL     1       0.423  -3.766  -0.465  1.00  0.00           H  
HETATM   35  H5  UNL     1       0.898   0.396   1.464  1.00  0.00           H  
HETATM   36  H6  UNL     1      -1.238   1.468   1.967  1.00  0.00           H  
HETATM   37  H7  UNL     1      -3.978   0.497   2.348  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.571   1.795   1.231  1.00  0.00           H  
HETATM   39  H9  UNL     1      -4.722  -0.323  -1.561  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.907   1.203  -1.171  1.00  0.00           H  
HETATM   41  H11 UNL     1      -6.125   1.236  -2.459  1.00  0.00           H  
HETATM   42  H12 UNL     1      -5.923   2.433  -1.077  1.00  0.00           H  
HETATM   43  H13 UNL     1      -6.420  -1.601  -0.789  1.00  0.00           H  
HETATM   44  H14 UNL     1      -7.595  -1.516   0.614  1.00  0.00           H  
HETATM   45  H15 UNL     1      -6.132  -0.273   1.916  1.00  0.00           H  
HETATM   46  H16 UNL     1      -5.188  -1.619   1.274  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.272  -1.564  -0.156  1.00  0.00           H  
HETATM   48  H18 UNL     1      -1.134  -2.623  -0.677  1.00  0.00           H  
HETATM   49  H19 UNL     1       6.447   3.546   0.898  1.00  0.00           H  
HETATM   50  H20 UNL     1       8.082   2.377  -1.431  1.00  0.00           H  
HETATM   51  H21 UNL     1       8.225   4.107  -0.747  1.00  0.00           H  
HETATM   52  H22 UNL     1       8.900   3.281   1.508  1.00  0.00           H  
HETATM   53  H23 UNL     1       8.938   1.558   0.834  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   28
CONECT    3    4   31
CONECT    4    5   27   27
CONECT    5    6    6
CONECT    6    7   26
CONECT    7    8    8   32
CONECT    8    9   33
CONECT    9   10   10   34
CONECT   10   11   26
CONECT   11   12   12   25
CONECT   12   13   35
CONECT   13   14   14   36
CONECT   14   15   24
CONECT   15   16   37   38
CONECT   16   17   23
CONECT   17   18   39   40
CONECT   18   19   41   42
CONECT   19   20   20   21   21
CONECT   19   22
CONECT   22   23   43   44
CONECT   23   45   46
CONECT   24   25   25   47
CONECT   25   48
CONECT   26   27
CONECT   28   29   30   49
CONECT   29   30   50   51
CONECT   30   52   53
END

HMDB0252256
     RDKit          3D
Filgotinib
 53 57  0  0  0  0  0  0  0  0999 V2000
    6.9042    0.4310   -0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    1.4273    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.3831    0.4695 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    0.1931    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648   -0.9542   -0.2248 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790   -1.8731   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085   -3.1908   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -3.8606   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525   -3.2022   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342   -1.8770   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -1.2069    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071   -0.0536    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187    0.5591    1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095    0.0269    0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999    0.6909    1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024    0.3352    0.4747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7699    0.5793   -0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0113    1.3709   -1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4007    0.5799   -0.5858 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.5509    0.4148   -1.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7840    1.4262    0.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8274   -0.9758    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6607   -0.6726    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398   -1.1263    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -1.7349   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -1.2389    0.0076 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -0.0002    0.3501 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0221    2.6672    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0647    3.0345   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4848    2.5496    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    2.2189    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516   -3.6393   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -4.8928   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   -3.7662   -0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    0.3961    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380    1.4684    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783    0.4969    2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709    1.7949    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7222   -0.3228   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070    1.2031   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250    1.2358   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9227    2.4331   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4200   -1.6014   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5946   -1.5161    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1325   -0.2732    1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1876   -1.6187    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -1.5636   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339   -2.6229   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4466    3.5456    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0824    2.3768   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247    4.1067   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9001    3.2810    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9378    1.5579    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  2  0
 10 26  1  0
 26 27  1  0
  2 28  1  0
 28 29  1  0
 29 30  1  0
 27  4  2  0
 30 28  1  0
 26  6  1  0
 25 11  1  0
 23 16  1  0
  3 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
 30 52  1  0
 30 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₃N₅O₃S

Average Molecular Weight

425.51

Monoisotopic Molecular Weight

425.152160795

IUPAC Name

N-(5-{4-[(1,1-dioxo-1lambda6-thiomorpholin-4-yl)methyl]phenyl}-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide

Traditional Name

N-(5-{4-[(1,1-dioxo-1lambda6-thiomorpholin-4-yl)methyl]phenyl}-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide

CAS Registry Number

Not Available

SMILES

O=C(NC1=NN2C(C=CC=C2C2=CC=C(CN3CCS(=O)(=O)CC3)C=C2)=N1)C1CC1

InChI Identifier

InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)

InChI Key

RIJLVEAXPNLDTC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

2-phenylpyridine
Triazolopyridine
Benzylamine
Phenylmethylamine
N-arylamide
Aralkylamine
Monocyclic benzene moiety
Cyclopropanecarboxylic acid or derivatives
1,4-thiazinane
Benzenoid
Azole
Heteroaromatic compound
Sulfone
1,2,4-triazole
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Amine
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	1.99	ALOGPS
logP	2.03	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	3.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	96.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	126.12 m³·mol⁻¹	ChemAxon
Polarizability	45.12 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]+	196.662	30932474
DeepCCS	[M-H]-	194.304	30932474
DeepCCS	[M-2H]-	227.961	30932474
DeepCCS	[M+Na]+	203.068	30932474
AllCCS	[M+H]+	200.7	32859911
AllCCS	[M+H-H2O]+	198.3	32859911
AllCCS	[M+NH4]+	202.9	32859911
AllCCS	[M+Na]+	203.5	32859911
AllCCS	[M-H]-	197.2	32859911
AllCCS	[M+Na-2H]-	197.4	32859911
AllCCS	[M+HCOO]-	197.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Filgotinib	O=C(NC1=NN2C(C=CC=C2C2=CC=C(CN3CCS(=O)(=O)CC3)C=C2)=N1)C1CC1	4749.5	Standard polar	33892256
Filgotinib	O=C(NC1=NN2C(C=CC=C2C2=CC=C(CN3CCS(=O)(=O)CC3)C=C2)=N1)C1CC1	4158.5	Standard non polar	33892256
Filgotinib	O=C(NC1=NN2C(C=CC=C2C2=CC=C(CN3CCS(=O)(=O)CC3)C=C2)=N1)C1CC1	4483.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Filgotinib,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CC1)C1=NN2C(C3=CC=C(CN4CCS(=O)(=O)CC4)C=C3)=CC=CC2=N1	4004.5	Semi standard non polar	33892256
Filgotinib,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CC1)C1=NN2C(C3=CC=C(CN4CCS(=O)(=O)CC4)C=C3)=CC=CC2=N1	3849.7	Standard non polar	33892256
Filgotinib,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CC1)C1=NN2C(C3=CC=C(CN4CCS(=O)(=O)CC4)C=C3)=CC=CC2=N1	5902.1	Standard polar	33892256
Filgotinib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CC1)C1=NN2C(C3=CC=C(CN4CCS(=O)(=O)CC4)C=C3)=CC=CC2=N1	4221.7	Semi standard non polar	33892256
Filgotinib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CC1)C1=NN2C(C3=CC=C(CN4CCS(=O)(=O)CC4)C=C3)=CC=CC2=N1	4108.8	Standard non polar	33892256
Filgotinib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CC1)C1=NN2C(C3=CC=C(CN4CCS(=O)(=O)CC4)C=C3)=CC=CC2=N1	5814.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Filgotinib GC-MS (Non-derivatized) - 70eV, Positive	splash10-017l-3109000000-a12fd491f465b1bde532	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Filgotinib 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 - Filgotinib 10V, Positive-QTOF	splash10-004i-0030900000-2f1a4b3891c32430c677	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Filgotinib 20V, Positive-QTOF	splash10-004i-0033900000-18f8a53b251a61fe7737	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Filgotinib 40V, Positive-QTOF	splash10-0udl-0291000000-6457cb04c93f15f5f6bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Filgotinib 10V, Negative-QTOF	splash10-00di-0000900000-b7b7e3e09c73e5f9511a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Filgotinib 20V, Negative-QTOF	splash10-00dl-1109500000-ed3dba352de355ebaf26	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Filgotinib 40V, Negative-QTOF	splash10-01ox-9155000000-59b830b63e208489a430	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

28189566

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Filgotinib

METLIN ID

Not Available

PubChem Compound

49831257

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 Filgotinib (HMDB0252256)

MOL for HMDB0252256 (Filgotinib)

3D MOL for HMDB0252256 (Filgotinib)

3D SDF for HMDB0252256 (Filgotinib)

3D-SDF for HMDB0252256 (Filgotinib)

PDB for HMDB0252256 (Filgotinib)

3D PDB for HMDB0252256 (Filgotinib)

SMILES for HMDB0252256 (Filgotinib)

INCHI for HMDB0252256 (Filgotinib)

Structure for HMDB0252256 (Filgotinib)

3D Structure for HMDB0252256 (Filgotinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra