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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:57 UTC

HMDB ID

HMDB0015338

Secondary Accession Numbers

HMDB15338

Metabolite Identification

Common Name

Ridogrel

Description

Ridogrel is only found in individuals that have used or taken this drug. It is a dual action drug useful for the prevention of systemic thrombo-embolism and as an adjunctive agent to thrombolytic therapy in acute myocardial infarction. However, there currently are no clinical indications for preferential use of ridogrel over aspirin.Ridogrel inhibits thromboxane A2 synthase and also blocks the thromboxane A2/prostaglandin endoperoxide receptors. Thromboxane synthetase produces thromboxane in platelets. Thromboxane is a vasoconstrictor and facilitates the clumping of platelets. Therefore by inhibiting the production and promotion of thromboxane, thrombolysis is enhanced.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

1207
  Mrv0541 02231215192D          

 26 27  0  0  0  0            999 V2000
    6.7925   -2.4198    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.1178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.9908    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  7 14  2  0  0  0  0
  8 24  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0015338
     RDKit          3D
Ridogrel
 43 44  0  0  0  0  0  0  0  0999 V2000
    4.3415   -2.3954   -1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -1.6950   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6096   -2.0419   -0.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -0.5215    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -0.3929    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573    0.9038    1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    1.1612    1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516    1.1747    0.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    1.4102    0.1880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    1.0052   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201    2.0228   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    3.3524   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    4.3282   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895    4.0550   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108    2.7935   -1.3884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406    1.7629   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857   -0.4327    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -1.1794    0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026   -2.5510    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907   -3.2679    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552   -2.5856   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626   -3.2322   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997   -3.1309   -2.4842 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0041   -4.4935   -0.7220 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029   -2.4614   -0.8869 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372   -1.1846   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800   -1.9002   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3063    0.3810   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4491   -0.5686    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -1.2521    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052   -0.2685   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    1.7619    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017    0.8224    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    2.2547    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.5769    2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    3.5821    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    5.3748   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922    4.8798   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404    0.7998   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466   -0.6762    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -3.0921    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -4.3541    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263   -0.7256   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  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  2  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 21 26  2  0
 16 11  1  0
 26 17  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 26 43  1  0
M  END

1207
  Mrv0541 02231215192D          

 26 27  0  0  0  0            999 V2000
    6.7925   -2.4198    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.1178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.9908    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  7 14  2  0  0  0  0
  8 24  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015338

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCCCO\N=C(\C1=CN=CC=C1)C1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)/b23-17+

> <INCHI_KEY>
GLLPUTYLZIKEGF-HAVVHWLPSA-N

> <FORMULA>
C18H17F3N2O3

> <MOLECULAR_WEIGHT>
366.3344

> <EXACT_MASS>
366.119127035

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.94102375669082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(E)-{pyridin-3-yl[3-(trifluoromethyl)phenyl]methylidene}amino]oxy}pentanoic acid

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.1325716046939753

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.501608187006648

> <JCHEM_PKA_STRONGEST_BASIC>
4.25638291462859

> <JCHEM_POLAR_SURFACE_AREA>
71.78

> <JCHEM_REFRACTIVITY>
88.8943

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ridogrel

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015338
     RDKit          3D
Ridogrel
 43 44  0  0  0  0  0  0  0  0999 V2000
    4.3415   -2.3954   -1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -1.6950   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6096   -2.0419   -0.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -0.5215    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -0.3929    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573    0.9038    1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    1.1612    1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516    1.1747    0.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    1.4102    0.1880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    1.0052   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201    2.0228   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    3.3524   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    4.3282   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895    4.0550   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108    2.7935   -1.3884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406    1.7629   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857   -0.4327    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -1.1794    0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026   -2.5510    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907   -3.2679    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552   -2.5856   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626   -3.2322   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997   -3.1309   -2.4842 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0041   -4.4935   -0.7220 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029   -2.4614   -0.8869 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372   -1.1846   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800   -1.9002   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3063    0.3810   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4491   -0.5686    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -1.2521    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052   -0.2685   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    1.7619    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017    0.8224    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    2.2547    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.5769    2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    3.5821    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    5.3748   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922    4.8798   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404    0.7998   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466   -0.6762    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -3.0921    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -4.3541    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263   -0.7256   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  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  2  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 21 26  2  0
 16 11  1  0
 26 17  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 26 43  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1207                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  F   UNK     0      12.679  -4.517   0.000  0.00  0.00           F+0
HETATM    2  F   UNK     0      10.576  -3.953   0.000  0.00  0.00           F+0
HETATM    3  F   UNK     0      11.139  -1.849   0.000  0.00  0.00           F+0
HETATM    4  O   UNK     0      11.909   1.437   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.907   1.437   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.241   3.747   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      13.243   2.207   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      18.578   2.207   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       9.242   1.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.908   2.207   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.576   2.207   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.574   1.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.577  -0.103   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.577   1.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.243  -0.873   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.243  -2.413   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.910   2.207   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.910  -0.873   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.241   2.207   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.577  -3.183   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.910  -2.413   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.909  -3.183   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.910   3.747   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.244   1.437   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.244   4.517   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.578   3.747   0.000  0.00  0.00           C+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   22                                                            
CONECT    4    7   11                                                       
CONECT    5   19                                                            
CONECT    6   19                                                            
CONECT    7    4   14                                                       
CONECT    8   24   26                                                       
CONECT    9   10   11                                                       
CONECT   10    9   12                                                       
CONECT   11    4    9                                                       
CONECT   12   10   19                                                       
CONECT   13   14   15   18                                                  
CONECT   14    7   13   17                                                  
CONECT   15   13   16                                                       
CONECT   16   15   20   22                                                  
CONECT   17   14   23   24                                                  
CONECT   18   13   21                                                       
CONECT   19    5    6   12                                                  
CONECT   20   16   21                                                       
CONECT   21   18   20                                                       
CONECT   22    1    2    3   16                                             
CONECT   23   17   25                                                       
CONECT   24    8   17                                                       
CONECT   25   23   26                                                       
CONECT   26    8   25                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0015338
HETATM    1  O1  UNL     1       4.342  -2.395  -1.186  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.273  -1.695  -0.682  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.610  -2.042  -0.897  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.932  -0.521   0.125  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.424  -0.393   0.388  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.257   0.904   1.169  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.829   1.161   1.570  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.952   1.175   0.516  1.00  0.00           O  
HETATM    9  N1  UNL     1      -0.228   1.410   0.188  1.00  0.00           N  
HETATM   10  C6  UNL     1      -1.373   1.005  -0.102  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.420   2.023  -0.421  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.130   3.352  -0.024  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.038   4.328  -0.357  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.190   4.055  -1.043  1.00  0.00           C  
HETATM   15  N2  UNL     1      -4.411   2.793  -1.388  1.00  0.00           N  
HETATM   16  C11 UNL     1      -3.541   1.763  -1.091  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.586  -0.433   0.051  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.711  -1.179   0.851  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.803  -2.551   1.013  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.791  -3.268   0.374  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.655  -2.586  -0.407  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.763  -3.232  -1.122  1.00  0.00           C  
HETATM   23  F1  UNL     1      -3.500  -3.131  -2.484  1.00  0.00           F  
HETATM   24  F2  UNL     1      -4.004  -4.493  -0.722  1.00  0.00           F  
HETATM   25  F3  UNL     1      -4.903  -2.461  -0.887  1.00  0.00           F  
HETATM   26  C18 UNL     1      -2.537  -1.185  -0.552  1.00  0.00           C  
HETATM   27  H1  UNL     1       7.280  -1.900  -0.132  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.306   0.381  -0.400  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.449  -0.569   1.116  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.992  -1.252   0.901  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.905  -0.268  -0.597  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.668   1.762   0.631  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.902   0.822   2.104  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.857   2.255   1.984  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.540   0.577   2.476  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.226   3.582   0.530  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.835   5.375  -0.069  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.892   4.880  -1.282  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.840   0.800  -1.470  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.047  -0.676   1.386  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.105  -3.092   1.649  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.856  -4.354   0.502  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.226  -0.726  -1.224  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9
CONECT    9   10   10
CONECT   10   11   17
CONECT   11   12   12   16
CONECT   12   13   36
CONECT   13   14   14   37
CONECT   14   15   38
CONECT   15   16   16
CONECT   16   39
CONECT   17   18   18   26
CONECT   18   19   40
CONECT   19   20   20   41
CONECT   20   21   42
CONECT   21   22   26   26
CONECT   22   23   24   25
CONECT   26   43
END

HMDB0015338
     RDKit          3D
Ridogrel
 43 44  0  0  0  0  0  0  0  0999 V2000
    4.3415   -2.3954   -1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -1.6950   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6096   -2.0419   -0.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -0.5215    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -0.3929    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573    0.9038    1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    1.1612    1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516    1.1747    0.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    1.4102    0.1880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    1.0052   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201    2.0228   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    3.3524   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    4.3282   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895    4.0550   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108    2.7935   -1.3884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406    1.7629   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857   -0.4327    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -1.1794    0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026   -2.5510    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907   -3.2679    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552   -2.5856   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626   -3.2322   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997   -3.1309   -2.4842 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0041   -4.4935   -0.7220 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029   -2.4614   -0.8869 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372   -1.1846   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800   -1.9002   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3063    0.3810   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4491   -0.5686    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -1.2521    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052   -0.2685   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    1.7619    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017    0.8224    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    2.2547    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.5769    2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    3.5821    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    5.3748   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922    4.8798   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404    0.7998   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466   -0.6762    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -3.0921    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -4.3541    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263   -0.7256   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  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  2  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 21 26  2  0
 16 11  1  0
 26 17  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 26 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-((((3-Pyridinyl)(3-(trifluoromethyl)phenyl)methylene)amino)oxy)pentanoic acid	HMDB

Chemical Formula

C₁₈H₁₇F₃N₂O₃

Average Molecular Weight

366.3344

Monoisotopic Molecular Weight

366.119127035

IUPAC Name

5-{[(E)-{pyridin-3-yl[3-(trifluoromethyl)phenyl]methylidene}amino]oxy}pentanoic acid

Traditional Name

ridogrel

CAS Registry Number

110140-89-1

SMILES

OC(=O)CCCCO\N=C(\C1=CN=CC=C1)C1=CC(=CC=C1)C(F)(F)F

InChI Identifier

InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)/b23-17+

InChI Key

GLLPUTYLZIKEGF-HAVVHWLPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Substituents

Trifluoromethylbenzene
Pyridine
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Alkyl fluoride
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Alkyl halide
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: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015338)

Source

Exogenous

Exogenous (HMDB: HMDB0015338)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0084 g/L	Not Available
LogP	4.3	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0084 g/L	ALOGPS
logP	3.24	ALOGPS
logP	3.13	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	4.26	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.78 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	88.89 m³·mol⁻¹	ChemAxon
Polarizability	34.94 Å³	ChemAxon
Number of Rings	2	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]+	182.82	30932474
DeepCCS	[M-H]-	180.462	30932474
DeepCCS	[M-2H]-	214.001	30932474
DeepCCS	[M+Na]+	189.229	30932474
AllCCS	[M+H]+	181.9	32859911
AllCCS	[M+H-H2O]+	179.1	32859911
AllCCS	[M+NH4]+	184.6	32859911
AllCCS	[M+Na]+	185.3	32859911
AllCCS	[M-H]-	182.4	32859911
AllCCS	[M+Na-2H]-	182.3	32859911
AllCCS	[M+HCOO]-	182.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.07 minutes	32390414
Predicted by Siyang on May 30, 2022	12.9696 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.11 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	30.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2304.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	286.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	174.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	170.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	501.5 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	572.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	70.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1163.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	400.5 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	1277.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	352.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	349.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	244.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	161.3 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	9.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ridogrel	OC(=O)CCCCO\N=C(\C1=CN=CC=C1)C1=CC(=CC=C1)C(F)(F)F	3274.6	Standard polar	33892256
Ridogrel	OC(=O)CCCCO\N=C(\C1=CN=CC=C1)C1=CC(=CC=C1)C(F)(F)F	2361.9	Standard non polar	33892256
Ridogrel	OC(=O)CCCCO\N=C(\C1=CN=CC=C1)C1=CC(=CC=C1)C(F)(F)F	2407.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ridogrel,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCO/N=C(/C1=CC=CN=C1)C1=CC=CC(C(F)(F)F)=C1	2463.7	Semi standard non polar	33892256
Ridogrel,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCO/N=C(/C1=CC=CN=C1)C1=CC=CC(C(F)(F)F)=C1	2665.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ridogrel GC-MS (Non-derivatized) - 70eV, Positive	splash10-004r-9186000000-f4e0dc0f113039ff89c5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ridogrel GC-MS (1 TMS) - 70eV, Positive	splash10-00g0-9665100000-e8d3af7ab215a565ba22	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ridogrel 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 - Ridogrel 10V, Positive-QTOF	splash10-014j-1109000000-df6119b4d8f123706c55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ridogrel 20V, Positive-QTOF	splash10-0kft-7329000000-a4da52b2873fac71d23c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ridogrel 40V, Positive-QTOF	splash10-0zfr-9340000000-536c551e4065a908d456	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ridogrel 10V, Negative-QTOF	splash10-014i-0039000000-ede973b37e66a7f7588b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ridogrel 20V, Negative-QTOF	splash10-0gba-2193000000-e9f9423ee2184e5494bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ridogrel 40V, Negative-QTOF	splash10-0a4u-9250000000-d7ee6cfb4e24a975422b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ridogrel 10V, Positive-QTOF	splash10-014i-0029000000-26674cfd4b49b1478ab4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ridogrel 20V, Positive-QTOF	splash10-014r-1091000000-a9bfa2f080a7b2419543	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ridogrel 40V, Positive-QTOF	splash10-0f79-1190000000-9e47b35eb2f66c60174e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ridogrel 10V, Negative-QTOF	splash10-014j-0069000000-dcaf1280a7b09546c035	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ridogrel 20V, Negative-QTOF	splash10-014i-3091000000-f4c4514f6151de148dcc	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ridogrel 40V, Negative-QTOF	splash10-014j-2190000000-1769da8e28e427781704	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01207	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01207	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01207

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4515025

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5362391

PDB ID

Not Available

ChEBI ID

127439

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

Not Available

Enzymes

Enzyme Details

1. Thromboxane-A synthase

General function:: Involved in monooxygenase activity
Specific function:: Not Available
Gene Name:: TBXAS1
Uniprot ID:: P24557
Molecular weight:: 60648.885

References

Park SJ, Lee JJ, Vanhoutte PM: Endothelin-1 releases endothelium-derived endoperoxides and thromboxane A2 in porcine coronary arteries with regenerated endothelium. Zhongguo Yao Li Xue Bao. 1999 Oct;20(10):872-8. [PubMed:11270983 ]
Tytgat GN, Van Nueten L, Van De Velde I, Joslyn A, Hanauer SB: Efficacy and safety of oral ridogrel in the treatment of ulcerative colitis: two multicentre, randomized, double-blind studies. Aliment Pharmacol Ther. 2002 Jan;16(1):87-99. [PubMed:11856082 ]
Authors unspecified: Randomized trial of ridogrel, a combined thromboxane A2 synthase inhibitor and thromboxane A2/prostaglandin endoperoxide receptor antagonist, versus aspirin as adjunct to thrombolysis in patients with acute myocardial infarction. The Ridogrel Versus Aspirin Patency Trial (RAPT). Circulation. 1994 Feb;89(2):588-95. [PubMed:8313547 ]
De Cree J, Geukens H, Gutwirth P, De Clerck F, Vercammen E, Verhaegen H: The effect of a combined administration of ridogrel and ketanserin in patients with intermittent claudication. Int Angiol. 1993 Mar;12(1):59-68. [PubMed:8376914 ]
Carty E, Macey M, McCartney SA, Rampton DS: Ridogrel, a dual thromboxane synthase inhibitor and receptor antagonist: anti-inflammatory profile in inflammatory bowel disease. Aliment Pharmacol Ther. 2000 Jun;14(6):807-17. [PubMed:10848666 ]
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]

Enzyme Details

2. Thromboxane A2 receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Receptor for thromboxane A2 (TXA2), a potent stimulator of platelet aggregation. The activity of this receptor is mediated by a G-protein that activates a phosphatidylinositol-calcium second messenger system. In the kidney, the binding of TXA2 to glomerular TP receptors causes intense vasoconstriction. Activates phospholipase C. Isoform 1 activates adenylyl cyclase. Isoform 2 inhibits adenylyl cyclase
Gene Name:: TBXA2R
Uniprot ID:: P21731
Molecular weight:: 37430.7

References

Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Heinisch G, Holzer W, Kunz F, Langer T, Lukavsky P, Pechlaner C, Weissenberger H: On the bioisosteric potential of diazines: diazine analogues of the combined thromboxane A2 receptor antagonist and synthetase inhibitor Ridogrel. J Med Chem. 1996 Sep 27;39(20):4058-64. [PubMed:8831771 ]
Soyka R, Heckel A, Nickl J, Eisert W, Muller TH, Weisenberger H: 6,6-Disubstituted Hex-5-enoic acid derivatives as combined thromboxane A2 receptor antagonists and synthetase inhibitors. J Med Chem. 1994 Jan 7;37(1):26-39. [PubMed:8289199 ]
Hempelmann RG, Pradel RH, Mehdorn HM, Ziegler A: Threshold concentrations of endothelin-1: the effects on contractions induced by 5-hydroxytryptamine in isolated rat cerebral and mesenteric arteries. Pharmacol Toxicol. 1999 Sep;85(3):115-22. [PubMed:10522750 ]
Carvalho MH, Fortes ZB, Nigro D, Oliveira MA, Scivoletto R: The role of thromboxane A2 in the altered microvascular reactivity in two-kidney, one-clip hypertension. Endothelium. 1997;5(3):167-78. [PubMed:9272380 ]
Ragni M, Golino P, Cirillo P, Pascucci I, Scognamiglio A, Ravera A, Esposito N, Battaglia C, Guarino A, Chiariello M: [Inactivated factor VII exercises a powerful antithrombotic activity in an experimental model of recurrent arterial thrombosis]. Cardiologia. 1996 Jan;41(1):51-8. [PubMed:8697470 ]

Showing metabocard for Ridogrel (HMDB0015338)

MOL for HMDB0015338 (Ridogrel)

3D MOL for HMDB0015338 (Ridogrel)

3D SDF for HMDB0015338 (Ridogrel)

3D-SDF for HMDB0015338 (Ridogrel)

PDB for HMDB0015338 (Ridogrel)

3D PDB for HMDB0015338 (Ridogrel)

SMILES for HMDB0015338 (Ridogrel)

INCHI for HMDB0015338 (Ridogrel)

Structure for HMDB0015338 (Ridogrel)

3D Structure for HMDB0015338 (Ridogrel)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References