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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (14)transporters (2) Show 16 proteins XML

enzymes (14)transporters (2) Show 16 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:39 UTC

HMDB ID

HMDB0014557

Secondary Accession Numbers

HMDB14557

Metabolite Identification

Common Name

Pramipexole

Description

Pramipexole is a medication indicated for treating Parkinson's disease and restless legs syndrome (RLS). It is also sometimes used off-label as a treatment for cluster headache or to counteract the problems with low libido experienced by some users of SSRI antidepressant drugs. Pramipexole has shown robust effects on pilot studies in bipolar disorder. Pramipexole is classified as a non-ergoline dopamine agonist.

Structure

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

HMDB0014557
     RDKit          3D
Pramipexole
 31 32  0  0  0  0  0  0  0  0999 V2000
   -4.7901   -0.0850    1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164   -0.1983   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585   -0.0929    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612   -0.2286   -0.7497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690   -0.0815   -0.6528 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2958    1.2935   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    1.5022   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520    0.4011   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622    0.4924   -0.3990 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5983   -0.4941    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0305   -0.6037    0.1397 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203   -1.6316    0.5553 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -0.7522    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -1.0497    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048    0.7280    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121   -1.0589    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7821    0.1572    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465    0.6397   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250   -1.1490   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257   -0.9139    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568    0.8704    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811    0.2742   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511   -0.2647   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    2.1044   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910    1.3456    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    2.4955   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816    1.2258   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4382   -0.8927    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.3938   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -2.0616   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -0.8681    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 13  8  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  6
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
 11 28  1  0
 11 29  1  0
 14 30  1  0
 14 31  1  0
M  END


  Mrv0541 04191212122D          

 14 15  0  0  0  0            999 V2000
   -0.5893    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    0.5304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3038   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098    0.7853    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098   -0.5496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182    0.9429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197    0.1178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1616    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  6  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014557

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN[C@H]1CCC2=C(C1)SC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1

> <INCHI_KEY>
FASDKYOPVNHBLU-ZETCQYMHSA-N

> <FORMULA>
C10H17N3S

> <MOLECULAR_WEIGHT>
211.327

> <EXACT_MASS>
211.114318249

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.468695615682893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.7642826546666668

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.661047871514864

> <JCHEM_PKA_STRONGEST_BASIC>
10.310439610499934

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
59.7672

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pramipexole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014557
     RDKit          3D
Pramipexole
 31 32  0  0  0  0  0  0  0  0999 V2000
   -4.7901   -0.0850    1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164   -0.1983   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585   -0.0929    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612   -0.2286   -0.7497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690   -0.0815   -0.6528 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2958    1.2935   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    1.5022   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520    0.4011   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622    0.4924   -0.3990 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5983   -0.4941    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0305   -0.6037    0.1397 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203   -1.6316    0.5553 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -0.7522    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -1.0497    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048    0.7280    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121   -1.0589    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7821    0.1572    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465    0.6397   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250   -1.1490   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257   -0.9139    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568    0.8704    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811    0.2742   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511   -0.2647   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    2.1044   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910    1.3456    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    2.4955   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816    1.2258   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4382   -0.8927    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.3938   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -2.0616   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -0.8681    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 13  8  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  6
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
 11 28  1  0
 11 29  1  0
 14 30  1  0
 14 31  1  0
M  END

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  C   UNK     0      -1.100   1.760   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.434   0.990   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.434  -0.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.100  -1.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.234  -0.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.234   0.990   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       1.698   1.466   0.000  0.00  0.00           S+0
HETATM    8  N   UNK     0       1.698  -1.026   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.603   0.220   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -3.767   1.760   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       4.143   0.220   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -5.101   0.990   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.435   1.760   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.768   0.990   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    8    6                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6    9                                                       
CONECT    8    5    9                                                       
CONECT    9    7    8   11                                                  
CONECT   10    2   12                                                       
CONECT   11    9                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0014557
HETATM    1  C1  UNL     1      -4.790  -0.085   1.092  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.816  -0.198  -0.057  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.359  -0.093   0.412  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.561  -0.229  -0.750  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.169  -0.081  -0.653  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.296   1.294  -0.218  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.628   1.502  -0.900  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.552   0.401  -0.384  1.00  0.00           C  
HETATM    9  N2  UNL     1       3.862   0.492  -0.399  1.00  0.00           N  
HETATM   10  C8  UNL     1       4.598  -0.494   0.063  1.00  0.00           C  
HETATM   11  N3  UNL     1       6.030  -0.604   0.140  1.00  0.00           N  
HETATM   12  S1  UNL     1       3.420  -1.632   0.555  1.00  0.00           S  
HETATM   13  C9  UNL     1       2.016  -0.752   0.129  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.550  -1.050   0.238  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.505   0.728   1.762  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.912  -1.059   1.605  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.782   0.157   0.639  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.046   0.640  -0.757  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.025  -1.149  -0.582  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.226  -0.914   1.150  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.257   0.870   0.938  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.981   0.274  -1.541  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.251  -0.265  -1.687  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.381   2.104  -0.478  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.491   1.346   0.887  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.050   2.495  -0.777  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.482   1.226  -1.979  1.00  0.00           H  
HETATM   28  H14 UNL     1       6.438  -0.893   1.039  1.00  0.00           H  
HETATM   29  H15 UNL     1       6.586  -0.394  -0.674  1.00  0.00           H  
HETATM   30  H16 UNL     1       0.309  -2.062  -0.100  1.00  0.00           H  
HETATM   31  H17 UNL     1       0.250  -0.868   1.287  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22
CONECT    5    6   14   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   13   13
CONECT    9   10   10
CONECT   10   11   12
CONECT   11   28   29
CONECT   12   13
CONECT   13   14
CONECT   14   30   31
END

HMDB0014557
     RDKit          3D
Pramipexole
 31 32  0  0  0  0  0  0  0  0999 V2000
   -4.7901   -0.0850    1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164   -0.1983   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585   -0.0929    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612   -0.2286   -0.7497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690   -0.0815   -0.6528 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2958    1.2935   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    1.5022   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520    0.4011   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622    0.4924   -0.3990 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5983   -0.4941    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0305   -0.6037    0.1397 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203   -1.6316    0.5553 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -0.7522    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -1.0497    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048    0.7280    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121   -1.0589    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7821    0.1572    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465    0.6397   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250   -1.1490   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257   -0.9139    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568    0.8704    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811    0.2742   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511   -0.2647   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    2.1044   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910    1.3456    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    2.4955   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816    1.2258   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4382   -0.8927    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.3938   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -2.0616   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -0.8681    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 13  8  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  6
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
 11 28  1  0
 11 29  1  0
 14 30  1  0
 14 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Pramipexole	ChEBI
Pramipexol	ChEBI
Pramipexolum	ChEBI
2-Amino-4,5,6,7-tetrahydro-6-propylaminobenzothiazole	HMDB
Mirapex	HMDB
SND 919CL2X	HMDB
Dexpramipexole	HMDB
Pramipexol, (+-)-isomer	HMDB
Sifrole	HMDB
2-Amino-6-propylaminotetrahydrobenzothiazole	HMDB
SND-919	HMDB
Pramipexol dihydrobromide, (+-)-isomer	HMDB
Pramipexol dihydrochloride, (S)-isomer	HMDB
4,5,6,7-Tetrahydro-N6-propyl-2,6-benzothiazole-diamine	HMDB
6,7-Tetrahydro-N6-propyl-2,6-benzothiazolediamine dihydrochloride monohydrate	HMDB
SND-919CL2X	HMDB
SND919CL2X	HMDB
Pramipexol, (R)-isomer	HMDB
Pramipexole dihydrochloride	HMDB
Pramipexole dihydrochloride anhydrous	HMDB
2 Amino 6 propylaminotetrahydrobenzothiazole	HMDB
Pramipexole hydrochloride monohydrate	HMDB
Sifrol	HMDB
SND 919	HMDB

Chemical Formula

C₁₀H₁₇N₃S

Average Molecular Weight

211.327

Monoisotopic Molecular Weight

211.114318249

IUPAC Name

(6S)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

Traditional Name

pramipexole

CAS Registry Number

104632-26-0

SMILES

CCCN[C@H]1CCC2=C(C1)SC(N)=N2

InChI Identifier

InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1

InChI Key

FASDKYOPVNHBLU-ZETCQYMHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

Aralkylamine
Heteroaromatic compound
Thiazole
Azole
Isothiourea
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzothiazoles (CHEBI:8356 )
diamine (CHEBI:8356 )

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

Source

Exogenous

Exogenous (HMDB: HMDB0014557)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Antiparkinson drug (HMDB: HMDB0014557)

Dopamine agonist (HMDB: HMDB0014557)
Antidyskinesia agent (HMDB: HMDB0014557)

Biological role

Free radical scavenger (HMDB: HMDB0014557)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.14 g/L	Not Available
LogP	0.4	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	2.18	ALOGPS
logP	1.76	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	17.66	ChemAxon
pKa (Strongest Basic)	10.31	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	50.94 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	59.77 m³·mol⁻¹	ChemAxon
Polarizability	24.47 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
DarkChem	[M+H]+	150.105	31661259
DarkChem	[M-H]-	145.909	31661259
DeepCCS	[M+H]+	159.186	30932474
DeepCCS	[M-H]-	156.828	30932474
DeepCCS	[M-2H]-	191.313	30932474
DeepCCS	[M+Na]+	167.053	30932474
AllCCS	[M+H]+	149.4	32859911
AllCCS	[M+H-H2O]+	145.7	32859911
AllCCS	[M+NH4]+	152.9	32859911
AllCCS	[M+Na]+	153.9	32859911
AllCCS	[M-H]-	150.7	32859911
AllCCS	[M+Na-2H]-	151.4	32859911
AllCCS	[M+HCOO]-	152.3	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.	2.14 minutes	32390414
Predicted by Siyang on May 30, 2022	9.0072 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.89 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	432.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	416.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	235.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	75.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	56.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	334.7 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	258.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	913.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	593.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	42.8 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	563.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	162.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	171.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	722.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	727.2 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	207.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pramipexole	CCCN[C@H]1CCC2=C(C1)SC(N)=N2	3113.6	Standard polar	33892256
Pramipexole	CCCN[C@H]1CCC2=C(C1)SC(N)=N2	1843.4	Standard non polar	33892256
Pramipexole	CCCN[C@H]1CCC2=C(C1)SC(N)=N2	1959.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pramipexole,1TMS,isomer #1	CCCN[C@H]1CCC2=C(C1)SC(N[Si](C)(C)C)=N2	2127.2	Semi standard non polar	33892256
Pramipexole,1TMS,isomer #1	CCCN[C@H]1CCC2=C(C1)SC(N[Si](C)(C)C)=N2	1952.2	Standard non polar	33892256
Pramipexole,1TMS,isomer #1	CCCN[C@H]1CCC2=C(C1)SC(N[Si](C)(C)C)=N2	3005.0	Standard polar	33892256
Pramipexole,1TMS,isomer #2	CCCN([C@H]1CCC2=C(C1)SC(N)=N2)[Si](C)(C)C	2160.0	Semi standard non polar	33892256
Pramipexole,1TMS,isomer #2	CCCN([C@H]1CCC2=C(C1)SC(N)=N2)[Si](C)(C)C	2057.8	Standard non polar	33892256
Pramipexole,1TMS,isomer #2	CCCN([C@H]1CCC2=C(C1)SC(N)=N2)[Si](C)(C)C	3031.7	Standard polar	33892256
Pramipexole,2TMS,isomer #1	CCCN([C@H]1CCC2=C(C1)SC(N[Si](C)(C)C)=N2)[Si](C)(C)C	2195.4	Semi standard non polar	33892256
Pramipexole,2TMS,isomer #1	CCCN([C@H]1CCC2=C(C1)SC(N[Si](C)(C)C)=N2)[Si](C)(C)C	2121.0	Standard non polar	33892256
Pramipexole,2TMS,isomer #1	CCCN([C@H]1CCC2=C(C1)SC(N[Si](C)(C)C)=N2)[Si](C)(C)C	2911.6	Standard polar	33892256
Pramipexole,2TMS,isomer #2	CCCN[C@H]1CCC2=C(C1)SC(N([Si](C)(C)C)[Si](C)(C)C)=N2	2118.0	Semi standard non polar	33892256
Pramipexole,2TMS,isomer #2	CCCN[C@H]1CCC2=C(C1)SC(N([Si](C)(C)C)[Si](C)(C)C)=N2	2163.6	Standard non polar	33892256
Pramipexole,2TMS,isomer #2	CCCN[C@H]1CCC2=C(C1)SC(N([Si](C)(C)C)[Si](C)(C)C)=N2	2700.1	Standard polar	33892256
Pramipexole,3TMS,isomer #1	CCCN([C@H]1CCC2=C(C1)SC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C	2190.4	Semi standard non polar	33892256
Pramipexole,3TMS,isomer #1	CCCN([C@H]1CCC2=C(C1)SC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C	2316.4	Standard non polar	33892256
Pramipexole,3TMS,isomer #1	CCCN([C@H]1CCC2=C(C1)SC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C	2571.1	Standard polar	33892256
Pramipexole,1TBDMS,isomer #1	CCCN[C@H]1CCC2=C(C1)SC(N[Si](C)(C)C(C)(C)C)=N2	2330.3	Semi standard non polar	33892256
Pramipexole,1TBDMS,isomer #1	CCCN[C@H]1CCC2=C(C1)SC(N[Si](C)(C)C(C)(C)C)=N2	2249.7	Standard non polar	33892256
Pramipexole,1TBDMS,isomer #1	CCCN[C@H]1CCC2=C(C1)SC(N[Si](C)(C)C(C)(C)C)=N2	3031.0	Standard polar	33892256
Pramipexole,1TBDMS,isomer #2	CCCN([C@H]1CCC2=C(C1)SC(N)=N2)[Si](C)(C)C(C)(C)C	2370.9	Semi standard non polar	33892256
Pramipexole,1TBDMS,isomer #2	CCCN([C@H]1CCC2=C(C1)SC(N)=N2)[Si](C)(C)C(C)(C)C	2328.3	Standard non polar	33892256
Pramipexole,1TBDMS,isomer #2	CCCN([C@H]1CCC2=C(C1)SC(N)=N2)[Si](C)(C)C(C)(C)C	3072.6	Standard polar	33892256
Pramipexole,2TBDMS,isomer #1	CCCN([C@H]1CCC2=C(C1)SC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C	2588.1	Semi standard non polar	33892256
Pramipexole,2TBDMS,isomer #1	CCCN([C@H]1CCC2=C(C1)SC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C	2650.5	Standard non polar	33892256
Pramipexole,2TBDMS,isomer #1	CCCN([C@H]1CCC2=C(C1)SC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C	2982.3	Standard polar	33892256
Pramipexole,2TBDMS,isomer #2	CCCN[C@H]1CCC2=C(C1)SC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2	2509.4	Semi standard non polar	33892256
Pramipexole,2TBDMS,isomer #2	CCCN[C@H]1CCC2=C(C1)SC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2	2678.8	Standard non polar	33892256
Pramipexole,2TBDMS,isomer #2	CCCN[C@H]1CCC2=C(C1)SC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2	2786.1	Standard polar	33892256
Pramipexole,3TBDMS,isomer #1	CCCN([C@H]1CCC2=C(C1)SC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C	2767.2	Semi standard non polar	33892256
Pramipexole,3TBDMS,isomer #1	CCCN([C@H]1CCC2=C(C1)SC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C	2995.6	Standard non polar	33892256
Pramipexole,3TBDMS,isomer #1	CCCN([C@H]1CCC2=C(C1)SC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C	2809.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pramipexole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-5900000000-2f0a391f30cf7118b5c5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pramipexole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pramipexole 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pramipexole 35V, Positive-QTOF	splash10-0udi-1900000000-c299b6c1b06ed6f2a709	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pramipexole 10V, Positive-QTOF	splash10-03di-1290000000-bc573dbf2f8ee5b71096	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pramipexole 20V, Positive-QTOF	splash10-0gvo-9730000000-fd8c10c012fd8fe62c74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pramipexole 40V, Positive-QTOF	splash10-0006-8900000000-605ed0f5393829cb2bf3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pramipexole 10V, Negative-QTOF	splash10-03di-0090000000-4cbc9934fb61d8772826	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pramipexole 20V, Negative-QTOF	splash10-03di-5490000000-7c5237ecb4da60355c97	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pramipexole 40V, Negative-QTOF	splash10-0006-9100000000-ecd3da1b2e6cddd7b639	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pramipexole 10V, Positive-QTOF	splash10-03di-0090000000-d53b4114529d172c6315	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pramipexole 20V, Positive-QTOF	splash10-03di-0090000000-05098f8885ac070a5c36	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pramipexole 40V, Positive-QTOF	splash10-01tc-4900000000-1efa3719885d8a194bab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pramipexole 10V, Negative-QTOF	splash10-03di-0090000000-8370021700e32bab5e81	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pramipexole 20V, Negative-QTOF	splash10-03di-0090000000-8f12c031e88379040ad0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pramipexole 40V, Negative-QTOF	splash10-0f79-2900000000-89ca482dc7e68f54ab38	2021-09-22	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 DB00413	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00413	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

DB00413

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

106770

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pramipexole

METLIN ID

Not Available

PubChem Compound

119570

PDB ID

Not Available

ChEBI ID

8356

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

Mierau J, Schneider FJ, Ensinger HA, Chio CL, Lajiness ME, Huff RM: Pramipexole binding and activation of cloned and expressed dopamine D2, D3 and D4 receptors. Eur J Pharmacol. 1995 Jun 23;290(1):29-36. [PubMed:7664822 ]

Only showing the first 10 proteins. There are 16 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Alpha-2A adrenergic receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Alpha-2 adrenergic receptors mediate the catecholamine- induced inhibition of adenylate cyclase through the action of G proteins. The rank order of potency for agonists of this receptor is oxymetazoline > clonidine > epinephrine > norepinephrine > phenylephrine > dopamine > p-synephrine > p-tyramine > serotonin = p-octopamine. For antagonists, the rank order is yohimbine > phentolamine = mianserine > chlorpromazine = spiperone = prazosin > propanolol > alprenolol = pindolol
Gene Name:: ADRA2A
Uniprot ID:: P08913
Molecular weight:: 48956.3

References

Enzyme Details

2. Alpha-2B adrenergic receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Alpha-2 adrenergic receptors mediate the catecholamine- induced inhibition of adenylate cyclase through the action of G proteins. The rank order of potency for agonists of this receptor is clonidine > norepinephrine > epinephrine = oxymetazoline > dopamine > p-tyramine = phenylephrine > serotonin > p-synephrine / p-octopamine. For antagonists, the rank order is yohimbine > chlorpromazine > phentolamine > mianserine > spiperone > prazosin > alprenolol > propanolol > pindolol
Gene Name:: ADRA2B
Uniprot ID:: P18089
Molecular weight:: 49953.1

References

Enzyme Details

3. D(2) dopamine receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the five types (D1 to D5) of receptors for dopamine. The activity of this receptor is mediated by G proteins which inhibit adenylyl cyclase
Gene Name:: DRD2
Uniprot ID:: P14416
Molecular weight:: 50618.9

References

Enzyme Details

4. 5-hydroxytryptamine receptor 2B

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. This receptor mediates its action by association with G proteins that activate a phosphatidylinositol-calcium second messenger system
Gene Name:: HTR2B
Uniprot ID:: P41595
Molecular weight:: 54297.4

References

Enzyme Details

5. 5-hydroxytryptamine receptor 1B

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. The activity of this receptor is mediated by G proteins that inhibit adenylate cyclase activity
Gene Name:: HTR1B
Uniprot ID:: P28222
Molecular weight:: 43567.5

References

Enzyme Details

6. D(4) dopamine receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the five types (D1 to D5) of receptors for dopamine. The activity of this receptor is mediated by G proteins which inhibit adenylyl cyclase
Gene Name:: DRD4
Uniprot ID:: P21917
Molecular weight:: 48359.9

References

Enzyme Details

7. 5-hydroxytryptamine receptor 1A

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. The activity of this receptor is mediated by G proteins that inhibit adenylate cyclase activity
Gene Name:: HTR1A
Uniprot ID:: P08908
Molecular weight:: 46106.3

References

Enzyme Details

8. 5-hydroxytryptamine receptor 2A

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. This receptor mediates its action by association with G proteins that activate a phosphatidylinositol-calcium second messenger system. This receptor is involved in tracheal smooth muscle contraction, bronchoconstriction, and control of aldosterone production
Gene Name:: HTR2A
Uniprot ID:: P28223
Molecular weight:: 52602.6

References

Enzyme Details

9. 5-hydroxytryptamine receptor 2C

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. This receptor mediates its action by association with G proteins that activate a phosphatidylinositol-calcium second messenger system
Gene Name:: HTR2C
Uniprot ID:: P28335
Molecular weight:: 51820.7

References

Enzyme Details

10. 5-hydroxytryptamine receptor 1D

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. The activity of this receptor is mediated by G proteins that inhibit adenylate cyclase activity
Gene Name:: HTR1D
Uniprot ID:: P28221
Molecular weight:: 41906.4

References

Transporters

Enzyme Details

1. Solute carrier family 22 member 1

General function:: Involved in ion transmembrane transporter activity
Specific function:: Translocates a broad array of organic cations with various structures and molecular weights including the model compounds 1-methyl-4-phenylpyridinium (MPP), tetraethylammonium (TEA), N-1-methylnicotinamide (NMN), 4-(4-(dimethylamino)styryl)- N-methylpyridinium (ASP), the endogenous compounds choline, guanidine, histamine, epinephrine, adrenaline, noradrenaline and dopamine, and the drugs quinine, and metformin. The transport of organic cations is inhibited by a broad array of compounds like tetramethylammonium (TMA), cocaine, lidocaine, NMDA receptor antagonists, atropine, prazosin, cimetidine, TEA and NMN, guanidine, cimetidine, choline, procainamide, quinine, tetrabutylammonium, and tetrapentylammonium. Translocates organic cations in an electrogenic and pH-independent manner. Translocates organic cations across the plasma membrane in both directions. Transports the polyamines spermine and spermidine. Transports pramipexole across the basolateral membrane of the proximal tubular epithelial cells. The choline transport is activated by MMTS. Regulated by various intracellular signaling pathways including inhibition by protein kinase A activation, and endogenously activation by the calmodulin complex, the calmodulin- dependent kinase II and LCK tyrosine kinase
Gene Name:: SLC22A1
Uniprot ID:: O15245
Molecular weight:: 61187.4

References

Enzyme Details

2. Solute carrier family 22 member 2

General function:: Involved in ion transmembrane transporter activity
Specific function:: Mediates tubular uptake of organic compounds from circulation. Mediates the influx of agmatine, dopamine, noradrenaline (norepinephrine), serotonin, choline, famotidine, ranitidine, histamin, creatinine, amantadine, memantine, acriflavine, 4-[4-(dimethylamino)-styryl]-N-methylpyridinium ASP, amiloride, metformin, N-1-methylnicotinamide (NMN), tetraethylammonium (TEA), 1-methyl-4-phenylpyridinium (MPP), cimetidine, cisplatin and oxaliplatin. Cisplatin may develop a nephrotoxic action. Transport of creatinine is inhibited by fluoroquinolones such as DX-619 and LVFX. This transporter is a major determinant of the anticancer activity of oxaliplatin and may contribute to antitumor specificity
Gene Name:: SLC22A2
Uniprot ID:: O15244
Molecular weight:: 62564.0

References

Only showing the first 10 proteins. There are 16 proteins in total.

Show all enzymes and transporters

Showing metabocard for Pramipexole (HMDB0014557)

MOL for HMDB0014557 (Pramipexole)

3D MOL for HMDB0014557 (Pramipexole)

3D SDF for HMDB0014557 (Pramipexole)

3D-SDF for HMDB0014557 (Pramipexole)

PDB for HMDB0014557 (Pramipexole)

3D PDB for HMDB0014557 (Pramipexole)

SMILES for HMDB0014557 (Pramipexole)

INCHI for HMDB0014557 (Pramipexole)

Structure for HMDB0014557 (Pramipexole)

3D Structure for HMDB0014557 (Pramipexole)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

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Transporters

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