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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3)transporters (1) Show 4 proteins XML

enzymes (3)transporters (1) Show 4 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 02:51:35 UTC

HMDB ID

HMDB0014377

Secondary Accession Numbers

HMDB14377

Metabolite Identification

Common Name

Methyclothiazide

Description

Methyclothiazide is only found in individuals that have used or taken this drug. It is a thiazide diuretic with properties similar to those of hydrochlorothiazide. (From Martindale, The Extra Pharmacopoeia, 30th ed, p825)Methyclothiazide appears to block the active reabsorption of chloride and possibly sodium in the ascending loop of Henle, altering electrolyte transfer in the proximal tubule. This results in excretion of sodium, chloride, and water and, hence, diuresis. As a diuretic, methyclothiazide inhibits active chloride reabsorption at the early distal tubule via the Na-Cl cotransporter, resulting in an increase in the excretion of sodium, chloride, and water. Thiazides like methyclothiazide also inhibit sodium ion transport across the renal tubular epithelium through binding to the thiazide sensitive sodium-chloride transporter. This results in an increase in potassium excretion via the sodium-potassium exchange mechanism. The antihypertensive mechanism of methyclothiazide is less well understood although it may be mediated through its action on carbonic anhydrases in the smooth muscle or through its action on the large-conductance calcium-activated potassium (KCa) channel, also found in the smooth muscle.

Structure

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

HMDB0014377
     RDKit          3D
Methyclothiazide
 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.5585   -1.5873    0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -0.6215    0.6576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445    0.4008   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412    1.7255    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801    1.6307    1.1775 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    0.6905   -1.1090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548    0.4469   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684    1.2433   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809    0.9464   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606    1.9157   -1.6972 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5627   -0.1128   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281   -0.4734    0.1433 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.9853    0.8588    0.9422 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803   -0.8887   -1.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979   -1.6542    1.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -0.9048    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -0.6100   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290   -1.5664    0.6100 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.6804   -2.1130    1.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067   -2.7650   -0.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5226   -1.1423    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962   -2.0954   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372   -2.3568    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061    0.1570   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663    2.5252   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070    1.9977    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164    1.1610   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227    2.0633   -1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    1.5727    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982    1.2873    1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -1.7311    0.9252 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
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18  2  1  0
 17  7  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  6 27  1  0
  8 28  1  0
 13 29  1  0
 13 30  1  0
 16 31  1  0
M  END

232
  Mrv0541 02231214322D          

 20 21  0  0  1  0            999 V2000
    1.6498    1.7106    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    0.9057    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.7641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905   -0.7840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910   -1.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6661   -1.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056   -0.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5752   -1.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -0.3517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7033   -1.1991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014377

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)

> <INCHI_KEY>
CESYKOGBSMNBPD-UHFFFAOYSA-N

> <FORMULA>
C9H11Cl2N3O4S2

> <MOLECULAR_WEIGHT>
360.237

> <EXACT_MASS>
358.956802649

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.653761130306084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.5283252613333335

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.539645568265414

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.29168730608368

> <JCHEM_PKA_STRONGEST_BASIC>
-3.395929672638892

> <JCHEM_POLAR_SURFACE_AREA>
109.57

> <JCHEM_REFRACTIVITY>
77.27770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyclothiazide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014377
     RDKit          3D
Methyclothiazide
 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.5585   -1.5873    0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -0.6215    0.6576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445    0.4008   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412    1.7255    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801    1.6307    1.1775 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    0.6905   -1.1090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548    0.4469   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684    1.2433   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809    0.9464   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606    1.9157   -1.6972 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5627   -0.1128   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281   -0.4734    0.1433 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.9853    0.8588    0.9422 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803   -0.8887   -1.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979   -1.6542    1.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -0.9048    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -0.6100   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290   -1.5664    0.6100 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.6804   -2.1130    1.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067   -2.7650   -0.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5226   -1.1423    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962   -2.0954   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372   -2.3568    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061    0.1570   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663    2.5252   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070    1.9977    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164    1.1610   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227    2.0633   -1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    1.5727    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982    1.2873    1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -1.7311    0.9252 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
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18  2  1  0
 17  7  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  6 27  1  0
  8 28  1  0
 13 29  1  0
 13 30  1  0
 16 31  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 232                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0       3.080   3.193   0.000  0.00  0.00          Cl+0
HETATM    2 Cl   UNK     0      11.182   1.691   0.000  0.00  0.00          Cl+0
HETATM    3  S   UNK     0       5.747  -1.426   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0      11.182  -1.463   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0       6.517  -2.760   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.977  -2.760   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      11.957  -0.133   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      10.407  -2.794   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       4.413  -0.657   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       5.747   1.653   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      12.513  -2.238   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.413   0.883   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.080  -0.657   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.080   0.883   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.080   1.653   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.457  -1.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.080  -1.426   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.457   1.707   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.852  -0.689   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.852   0.915   0.000  0.00  0.00           C+0
CONECT    1   15                                                            
CONECT    2   20                                                            
CONECT    3    5    6    9   13                                             
CONECT    4    7    8   11   19                                             
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9    3   12   17                                                  
CONECT   10   12   14                                                       
CONECT   11    4                                                            
CONECT   12    9   10   15                                                  
CONECT   13    3   14   16                                                  
CONECT   14   10   13   18                                                  
CONECT   15    1   12                                                       
CONECT   16   13   19                                                       
CONECT   17    9                                                            
CONECT   18   14   20                                                       
CONECT   19    4   16   20                                                  
CONECT   20    2   18   19                                                  
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0257828
HETATM    1  C1  UNL     1      -3.582  -0.678   0.102  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.605  -0.139  -0.814  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.187   1.189  -0.501  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.347   2.071  -0.117  1.00  0.00           C  
HETATM    5 CL1  UNL     1      -2.683   3.687   0.243  1.00  0.00          CL  
HETATM    6  N2  UNL     1      -1.213   1.228   0.586  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.041   0.567   0.487  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.182   1.020   1.108  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.399   0.389   1.016  1.00  0.00           C  
HETATM   10 CL2  UNL     1       3.783   1.039   1.837  1.00  0.00          CL  
HETATM   11  C7  UNL     1       2.511  -0.762   0.267  1.00  0.00           C  
HETATM   12  S1  UNL     1       4.031  -1.617   0.108  1.00  0.00           S  
HETATM   13  N3  UNL     1       5.238  -0.593  -0.608  1.00  0.00           N  
HETATM   14  O1  UNL     1       3.813  -2.753  -0.846  1.00  0.00           O  
HETATM   15  O2  UNL     1       4.505  -2.066   1.441  1.00  0.00           O  
HETATM   16  C8  UNL     1       1.379  -1.235  -0.365  1.00  0.00           C  
HETATM   17  C9  UNL     1       0.169  -0.584  -0.258  1.00  0.00           C  
HETATM   18  S2  UNL     1      -1.276  -1.181  -1.058  1.00  0.00           S  
HETATM   19  O3  UNL     1      -0.996  -1.405  -2.518  1.00  0.00           O  
HETATM   20  O4  UNL     1      -1.626  -2.517  -0.416  1.00  0.00           O  
HETATM   21  H1  UNL     1      -3.241  -0.690   1.152  1.00  0.00           H  
HETATM   22  H2  UNL     1      -4.567  -0.221   0.014  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.709  -1.762  -0.187  1.00  0.00           H  
HETATM   24  H4  UNL     1      -1.752   1.630  -1.436  1.00  0.00           H  
HETATM   25  H5  UNL     1      -3.860   1.719   0.796  1.00  0.00           H  
HETATM   26  H6  UNL     1      -4.051   2.191  -0.975  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.405   1.742   1.474  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.069   1.934   1.696  1.00  0.00           H  
HETATM   29  H9  UNL     1       4.830  -0.017  -1.374  1.00  0.00           H  
HETATM   30  H10 UNL     1       5.738  -0.047   0.112  1.00  0.00           H  
HETATM   31  H11 UNL     1       1.414  -2.138  -0.967  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   18
CONECT    3    4    6   24
CONECT    4    5   25   26
CONECT    6    7   27
CONECT    7    8    8   17
CONECT    8    9   28
CONECT    9   10   11   11
CONECT   11   12   16
CONECT   12   13   14   14   15
CONECT   12   15
CONECT   13   29   30
CONECT   16   17   17   31
CONECT   17   18
CONECT   18   19   19   20   20
END

HMDB0014377
     RDKit          3D
Methyclothiazide
 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.5585   -1.5873    0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -0.6215    0.6576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445    0.4008   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412    1.7255    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801    1.6307    1.1775 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    0.6905   -1.1090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548    0.4469   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684    1.2433   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809    0.9464   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606    1.9157   -1.6972 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5627   -0.1128   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281   -0.4734    0.1433 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.9853    0.8588    0.9422 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803   -0.8887   -1.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979   -1.6542    1.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -0.9048    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -0.6100   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290   -1.5664    0.6100 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.6804   -2.1130    1.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067   -2.7650   -0.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5226   -1.1423    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962   -2.0954   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372   -2.3568    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061    0.1570   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663    2.5252   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070    1.9977    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164    1.1610   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227    2.0633   -1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    1.5727    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982    1.2873    1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -1.7311    0.9252 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
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18  2  1  0
 17  7  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  6 27  1  0
  8 28  1  0
 13 29  1  0
 13 30  1  0
 16 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Enduron	Kegg
Methychlothiazide	HMDB
Methyclothiazid	HMDB
Methycyclothiazide	HMDB
Methylchlorothiazide	HMDB
Methylclothiazide	HMDB
Methylcyclothiazide	HMDB

Chemical Formula

C₉H₁₁Cl₂N₃O₄S₂

Average Molecular Weight

360.237

Monoisotopic Molecular Weight

358.956802649

IUPAC Name

6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide

Traditional Name

methyclothiazide

CAS Registry Number

135-07-9

SMILES

CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O

InChI Identifier

InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)

InChI Key

CESYKOGBSMNBPD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2,4-benzothiadiazine-1,1-dioxides. These are aromatic heterocyclic compounds containing a 1,2,4-benzothiadiazine ring system with two S=O bonds at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiadiazines

Sub Class

Benzothiadiazines

Direct Parent

1,2,4-benzothiadiazine-1,1-dioxides

Alternative Parents

Substituents

1,2,4-benzothiadiazine-1,1-dioxide
Secondary aliphatic/aromatic amine
Aryl chloride
Aryl halide
Organosulfonic acid amide
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Secondary amine
Azacycle
Organic oxide
Alkyl chloride
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Alkyl halide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzothiadiazine (CHEBI:6847 )

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

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	225 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.82 g/L	Not Available
LogP	0.6	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.82 g/L	ALOGPS
logP	0.93	ALOGPS
logP	0.53	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.29	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.57 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	77.28 m³·mol⁻¹	ChemAxon
Polarizability	31.65 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]+	172.856	30932474
DeepCCS	[M-H]-	170.498	30932474
DeepCCS	[M-2H]-	203.383	30932474
DeepCCS	[M+Na]+	178.949	30932474
AllCCS	[M+H]+	171.9	32859911
AllCCS	[M+H-H2O]+	169.0	32859911
AllCCS	[M+NH4]+	174.6	32859911
AllCCS	[M+Na]+	175.4	32859911
AllCCS	[M-H]-	164.4	32859911
AllCCS	[M+Na-2H]-	164.5	32859911
AllCCS	[M+HCOO]-	164.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyclothiazide	CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O	4210.6	Standard polar	33892256
Methyclothiazide	CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O	2853.8	Standard non polar	33892256
Methyclothiazide	CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O	3193.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyclothiazide,1TMS,isomer #1	CN1C(CCl)NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S1(=O)=O	2951.4	Semi standard non polar	33892256
Methyclothiazide,1TMS,isomer #1	CN1C(CCl)NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S1(=O)=O	2988.3	Standard non polar	33892256
Methyclothiazide,1TMS,isomer #1	CN1C(CCl)NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S1(=O)=O	4344.1	Standard polar	33892256
Methyclothiazide,1TMS,isomer #2	CN1C(CCl)N([Si](C)(C)C)C2=CC(Cl)=C(S(N)(=O)=O)C=C2S1(=O)=O	2907.4	Semi standard non polar	33892256
Methyclothiazide,1TMS,isomer #2	CN1C(CCl)N([Si](C)(C)C)C2=CC(Cl)=C(S(N)(=O)=O)C=C2S1(=O)=O	3006.7	Standard non polar	33892256
Methyclothiazide,1TMS,isomer #2	CN1C(CCl)N([Si](C)(C)C)C2=CC(Cl)=C(S(N)(=O)=O)C=C2S1(=O)=O	4527.6	Standard polar	33892256
Methyclothiazide,2TMS,isomer #1	CN1C(CCl)N([Si](C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S1(=O)=O	2880.9	Semi standard non polar	33892256
Methyclothiazide,2TMS,isomer #1	CN1C(CCl)N([Si](C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S1(=O)=O	3129.2	Standard non polar	33892256
Methyclothiazide,2TMS,isomer #1	CN1C(CCl)N([Si](C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S1(=O)=O	3786.6	Standard polar	33892256
Methyclothiazide,2TMS,isomer #2	CN1C(CCl)NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S1(=O)=O	2871.1	Semi standard non polar	33892256
Methyclothiazide,2TMS,isomer #2	CN1C(CCl)NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S1(=O)=O	3191.8	Standard non polar	33892256
Methyclothiazide,2TMS,isomer #2	CN1C(CCl)NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S1(=O)=O	4209.8	Standard polar	33892256
Methyclothiazide,3TMS,isomer #1	CN1C(CCl)N([Si](C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S1(=O)=O	2890.1	Semi standard non polar	33892256
Methyclothiazide,3TMS,isomer #1	CN1C(CCl)N([Si](C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S1(=O)=O	3345.0	Standard non polar	33892256
Methyclothiazide,3TMS,isomer #1	CN1C(CCl)N([Si](C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S1(=O)=O	3692.5	Standard polar	33892256
Methyclothiazide,1TBDMS,isomer #1	CN1C(CCl)NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	3217.4	Semi standard non polar	33892256
Methyclothiazide,1TBDMS,isomer #1	CN1C(CCl)NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	3246.9	Standard non polar	33892256
Methyclothiazide,1TBDMS,isomer #1	CN1C(CCl)NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	4349.5	Standard polar	33892256
Methyclothiazide,1TBDMS,isomer #2	CN1C(CCl)N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(S(N)(=O)=O)C=C2S1(=O)=O	3207.5	Semi standard non polar	33892256
Methyclothiazide,1TBDMS,isomer #2	CN1C(CCl)N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(S(N)(=O)=O)C=C2S1(=O)=O	3251.4	Standard non polar	33892256
Methyclothiazide,1TBDMS,isomer #2	CN1C(CCl)N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(S(N)(=O)=O)C=C2S1(=O)=O	4600.3	Standard polar	33892256
Methyclothiazide,2TBDMS,isomer #1	CN1C(CCl)N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	3398.6	Semi standard non polar	33892256
Methyclothiazide,2TBDMS,isomer #1	CN1C(CCl)N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	3659.2	Standard non polar	33892256
Methyclothiazide,2TBDMS,isomer #1	CN1C(CCl)N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	3838.2	Standard polar	33892256
Methyclothiazide,2TBDMS,isomer #2	CN1C(CCl)NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	3414.1	Semi standard non polar	33892256
Methyclothiazide,2TBDMS,isomer #2	CN1C(CCl)NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	3673.7	Standard non polar	33892256
Methyclothiazide,2TBDMS,isomer #2	CN1C(CCl)NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	4188.3	Standard polar	33892256
Methyclothiazide,3TBDMS,isomer #1	CN1C(CCl)N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	3625.8	Semi standard non polar	33892256
Methyclothiazide,3TBDMS,isomer #1	CN1C(CCl)N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	4105.0	Standard non polar	33892256
Methyclothiazide,3TBDMS,isomer #1	CN1C(CCl)N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	3793.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Methyclothiazide EI-B (Non-derivatized)	splash10-03di-9312000000-ae6f36f61e1e3b835a9f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyclothiazide EI-B (Non-derivatized)	splash10-03di-9312000000-ae6f36f61e1e3b835a9f	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyclothiazide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0lfu-3194000000-3a8ed7eb146b4c09f0bc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyclothiazide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyclothiazide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyclothiazide 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 - Methyclothiazide LC-ESI-qTof , Positive-QTOF	splash10-00ri-0493000000-a1b477251688af0d67e8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyclothiazide , positive-QTOF	splash10-00ri-0493000000-a1b477251688af0d67e8	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyclothiazide 10V, Positive-QTOF	splash10-0a4i-0009000000-7a00fc01fb9d903f0e8b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyclothiazide 20V, Positive-QTOF	splash10-014i-1192000000-ca008607b756a2b8de5c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyclothiazide 40V, Positive-QTOF	splash10-0002-2191000000-a6c1c9b6807557fe4ff3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyclothiazide 10V, Negative-QTOF	splash10-0bt9-1098000000-9352b49c4663f98a8580	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyclothiazide 20V, Negative-QTOF	splash10-05di-7039000000-fad93f47aacf7d610f07	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyclothiazide 40V, Negative-QTOF	splash10-004i-9000000000-cbf9cf93db8048ccf3bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyclothiazide 10V, Negative-QTOF	splash10-0a4i-0009000000-0efacd2ff57703fc39c8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyclothiazide 20V, Negative-QTOF	splash10-0a4i-1009000000-99f8ba1d669092dc4eed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyclothiazide 40V, Negative-QTOF	splash10-0006-9855000000-91fe9d065f2c11def241	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyclothiazide 10V, Positive-QTOF	splash10-0a4i-0009000000-75529d5595b9fa34c2c2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyclothiazide 20V, Positive-QTOF	splash10-0a4i-0009000000-8a6377c821be8d6a94bd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyclothiazide 40V, Positive-QTOF	splash10-0f8a-1295000000-283a2f713fc6965cffb9	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Methyclothiazide Action Pathway		Not Available

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 DB00232	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00232	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00232

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3978

KEGG Compound ID

C07765

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methyclothiazide

METLIN ID

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PubChem Compound

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PDB ID

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ChEBI ID

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Food Biomarker Ontology

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VMH ID

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MarkerDB ID

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Good Scents ID

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References

Synthesis Reference

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Material Safety Data Sheet (MSDS)

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General References

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Enzymes

Enzyme Details

1. Carbonic anhydrase 1

General function:: Involved in carbonate dehydratase activity
Specific function:: Reversible hydration of carbon dioxide. Can hydrates cyanamide to urea.
Gene Name:: CA1
Uniprot ID:: P00915
Molecular weight:: 28870.0

References

Puscas I, Coltau M, Baican M, Domuta G, Hecht A: Vasodilatory effect of diuretics is dependent on inhibition of vascular smooth muscle carbonic anhydrase by a direct mechanism of action. Drugs Exp Clin Res. 1999;25(6):271-9. [PubMed:10713865 ]
Couloigner V, Loiseau A, Sterkers O, Amiel C, Ferrary E: Effect of locally applied drugs on the endolymphatic sac potential. Laryngoscope. 1998 Apr;108(4 Pt 1):592-8. [PubMed:9546276 ]
Temperini C, Cecchi A, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors. Comparison of chlorthalidone, indapamide, trichloromethiazide, and furosemide X-ray crystal structures in adducts with isozyme II, when several water molecules make the difference. Bioorg Med Chem. 2009 Feb 1;17(3):1214-21. doi: 10.1016/j.bmc.2008.12.023. Epub 2008 Dec 24. [PubMed:19119014 ]

Enzyme Details

2. Carbonic anhydrase 2

General function:: Involved in carbonate dehydratase activity
Specific function:: Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion into the anterior chamber of the eye.
Gene Name:: CA2
Uniprot ID:: P00918
Molecular weight:: 29245.895

References

Meyerson LR, Nesta D: [3H]acetazolamide binding to carbonic anhydrase in normal and transformed cells. Biochem Pharmacol. 1991 Mar 15-Apr 1;41(6-7):995-1000. [PubMed:1901209 ]
Schaeffer P, Vigne P, Frelin C, Lazdunski M: Identification and pharmacological properties of binding sites for the atypical thiazide diuretic, indapamide. Eur J Pharmacol. 1990 Jul 17;182(3):503-8. [PubMed:2226620 ]
Temperini C, Cecchi A, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors. Comparison of chlorthalidone, indapamide, trichloromethiazide, and furosemide X-ray crystal structures in adducts with isozyme II, when several water molecules make the difference. Bioorg Med Chem. 2009 Feb 1;17(3):1214-21. doi: 10.1016/j.bmc.2008.12.023. Epub 2008 Dec 24. [PubMed:19119014 ]

Enzyme Details

3. Carbonic anhydrase 4

General function:: Involved in carbonate dehydratase activity
Specific function:: Reversible hydration of carbon dioxide. May stimulate the sodium/bicarbonate transporter activity of SLC4A4 that acts in pH homeostasis. It is essential for acid overload removal from the retina and retina epithelium, and acid release in the choriocapillaris in the choroid.
Gene Name:: CA4
Uniprot ID:: P22748
Molecular weight:: 35032.075

References

Puscas I, Coltau M, Baican M, Domuta G, Hecht A: Vasodilatory effect of diuretics is dependent on inhibition of vascular smooth muscle carbonic anhydrase by a direct mechanism of action. Drugs Exp Clin Res. 1999;25(6):271-9. [PubMed:10713865 ]
Temperini C, Cecchi A, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors. Comparison of chlorthalidone, indapamide, trichloromethiazide, and furosemide X-ray crystal structures in adducts with isozyme II, when several water molecules make the difference. Bioorg Med Chem. 2009 Feb 1;17(3):1214-21. doi: 10.1016/j.bmc.2008.12.023. Epub 2008 Dec 24. [PubMed:19119014 ]

Transporters

Enzyme Details

1. Solute carrier family 12 member 1

General function:: Involved in transport
Specific function:: Electrically silent transporter system. Mediates sodium and chloride reabsorption. Plays a vital role in the regulation of ionic balance and cell volume
Gene Name:: SLC12A1
Uniprot ID:: Q13621
Molecular weight:: 121449.1

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Methyclothiazide (HMDB0014377)

MOL for HMDB0014377 (Methyclothiazide)

3D MOL for HMDB0014377 (Methyclothiazide)

3D SDF for HMDB0014377 (Methyclothiazide)

3D-SDF for HMDB0014377 (Methyclothiazide)

PDB for HMDB0014377 (Methyclothiazide)

3D PDB for HMDB0014377 (Methyclothiazide)

SMILES for HMDB0014377 (Methyclothiazide)

INCHI for HMDB0014377 (Methyclothiazide)

Structure for HMDB0014377 (Methyclothiazide)

3D Structure for HMDB0014377 (Methyclothiazide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

Transporters

References