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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 15:16:52 UTC

Update Date

2022-03-07 02:51:58 UTC

HMDB ID

HMDB0015381

Secondary Accession Numbers

HMDB15381

Metabolite Identification

Common Name

Gliquidone

Description

Gliquidone, also known as glurenorm or beglynora, belongs to the class of organic compounds known as 1,3-isoquinolinediones. These are isoquinoline derivatives carrying one C=O group at positions 1, and 3 respectively. It is classified as a second-generation sulfonylurea. Gliquidone is a drug which is used in the treatment of diabetes mellitus type 2. Gliquidone is an extremely weak basic (essentially neutral) compound (based on its pKa). It is used in the treatment of diabetes mellitus type 2. It is marketed by the pharmaceutical company Boehringer Ingelheim (Germany). Its metabolites are excreted virtually completely with bile (even with long-term administration), thus allowing the use of medication in diabetic patients suffering from kidney disease and diabetic nephropathy. Allergy to sulfonylureas or sulfonamidesDiabetes mellitus type 1Diabetic ketoacidosisPatients that underwent removal of the pancreasAcute porphyriaSevere liver disease accompanying with liver insufficiencySeveral conditions (e.g., infectious diseases or major surgical intervention), when insulin administration is requiredPregnancy or breastfeedingGliquidone is fully metabolized by the liver. Gliquidone (INN, sold under the trade name Glurenorm) is an anti-diabetic medication in the sulfonylurea class.

Structure

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

1251
  Mrv0541 02231215212D          

 37 40  0  0  0  0            999 V2000
    3.7935    0.3572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -3.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803   -1.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9927   -2.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -2.5303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645    4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9369   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2798   -3.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5079   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7088   -2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END

HMDB0015381
     RDKit          3D
Gliquidone
 70 73  0  0  0  0  0  0  0  0999 V2000
   -7.8243   -4.5120    0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5663   -3.6078   -0.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9347   -0.4407    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3676    0.8503    0.2707 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6389    0.9510    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081    2.1639    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    2.4315    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509    1.4579    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0053    3.0564    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

1251
  Mrv0541 02231215212D          

 37 40  0  0  0  0            999 V2000
    3.7935    0.3572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -3.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 20 24  1  0  0  0  0
 20 28  1  0  0  0  0
 23 27  1  0  0  0  0
 26 30  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  2  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015381

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)

> <INCHI_KEY>
LLJFMFZYVVLQKT-UHFFFAOYSA-N

> <FORMULA>
C27H33N3O6S

> <MOLECULAR_WEIGHT>
527.632

> <EXACT_MASS>
527.209006493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
57.25837634704889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-cyclohexyl-3-{4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzenesulfonyl}urea

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
4.135768261333334

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.019571592713742

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.320178426409894

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7736564348725645

> <JCHEM_POLAR_SURFACE_AREA>
121.87999999999998

> <JCHEM_REFRACTIVITY>
139.48059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gliquidone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015381
     RDKit          3D
Gliquidone
 70 73  0  0  0  0  0  0  0  0999 V2000
   -7.8243   -4.5120    0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5663   -3.6078   -0.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0240   -2.3479   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6962   -1.4087   -1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1431   -0.1872   -1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9039    0.2024   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2450   -0.7399   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7897   -1.9842    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9347   -0.4407    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048   -1.2853    1.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676    0.8503    0.2707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634    1.1220    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038    0.7018   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389    0.9510    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081    2.1639    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    2.4315    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509    1.4579    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514    1.7789    2.0075 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.6167    3.2160    2.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    0.9491    3.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360    1.3822    0.8556 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041    0.5179    1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8681    0.0371    2.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    0.1704    0.2625 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8723   -0.7176    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9390   -1.9101   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3565   -2.4374   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2852   -1.4057   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6899   -0.0030   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682    0.0708    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    0.2504    1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456   -0.0185    1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0484    1.8065   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5271    2.9308   -0.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3622    1.5374   -1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1958    1.7600   -2.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3128    2.6412   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8098   -4.7119    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3320   -5.4621    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6125   -4.0160    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6750   -1.7090   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6893    0.5264   -1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2484   -2.7144    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    0.6255    1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685    2.2217    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332   -0.3921   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550    1.2113   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    2.9217   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    3.4043    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876    1.7705   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7418    0.5742   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7282   -1.0458    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404   -2.7360    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5614   -1.7062   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3087   -3.2846   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7026   -2.8070    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5117   -1.5936   -2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2119   -1.3946   -0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5384    0.6948   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8449    0.1649   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9172    1.1247    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9462   -0.3446    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461   -0.5064    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -0.9836    1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5815    2.7296   -2.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7355    0.9684   -3.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1237    1.7236   -2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2877    3.5086   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3403    2.2580   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0053    3.0564    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 17 31  1  0
 31 32  2  0
 11 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
  8  3  1  0
 32 14  1  0
 35  6  1  0
 30 25  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 15 48  1  0
 16 49  1  0
 21 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 36 65  1  0
 36 66  1  0
 36 67  1  0
 37 68  1  0
 37 69  1  0
 37 70  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1251                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       7.081   0.667   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      12.416  -7.033   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      15.083  -2.413   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.081   3.747   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      20.520  -3.916   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       6.311  -0.667   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       7.851   2.001   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       4.414   3.747   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      13.749  -4.723   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       5.747   1.437   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.414   5.287   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.080   6.057   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.747   6.057   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.080   7.597   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.747   7.597   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   8.367   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.083  -7.033   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.417  -6.263   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.749  -6.263   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.417  -4.723   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.313  -8.367   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.853  -8.367   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.416  -3.953   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.083  -3.953   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.747   2.977   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.794  -7.087   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.416  -2.413   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.794  -3.900   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.082  -1.643   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.189  -6.295   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.189  -4.691   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.415  -0.103   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.748  -2.413   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.082  -0.103   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.415  -1.643   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.748   0.667   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.856  -4.681   0.000  0.00  0.00           C+0
CONECT    1    6    7   10   32                                             
CONECT    2   19                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   31   37                                                       
CONECT    6    1                                                            
CONECT    7    1                                                            
CONECT    8   11   25                                                       
CONECT    9   19   23   24                                                  
CONECT   10    1   25                                                       
CONECT   11    8   12   13                                                  
CONECT   12   11   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   16                                                       
CONECT   16   14   15                                                       
CONECT   17   18   19   21   22                                             
CONECT   18   17   20   26                                                  
CONECT   19    2    9   17                                                  
CONECT   20   18   24   28                                                  
CONECT   21   17                                                            
CONECT   22   17                                                            
CONECT   23    9   27                                                       
CONECT   24    3    9   20                                                  
CONECT   25    4    8   10                                                  
CONECT   26   18   30                                                       
CONECT   27   23   29                                                       
CONECT   28   20   31                                                       
CONECT   29   27   33   34                                                  
CONECT   30   26   31                                                       
CONECT   31    5   28   30                                                  
CONECT   32    1   35   36                                                  
CONECT   33   29   35                                                       
CONECT   34   29   36                                                       
CONECT   35   32   33                                                       
CONECT   36   32   34                                                       
CONECT   37    5                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0015381
HETATM    1  C1  UNL     1      -7.824  -4.512   0.696  1.00  0.00           C  
HETATM    2  O1  UNL     1      -8.566  -3.608  -0.089  1.00  0.00           O  
HETATM    3  C2  UNL     1      -8.024  -2.348  -0.338  1.00  0.00           C  
HETATM    4  C3  UNL     1      -8.696  -1.409  -1.100  1.00  0.00           C  
HETATM    5  C4  UNL     1      -8.143  -0.187  -1.326  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.904   0.202  -0.828  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.245  -0.740  -0.071  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.790  -1.984   0.169  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.935  -0.441   0.511  1.00  0.00           C  
HETATM   10  O2  UNL     1      -4.305  -1.285   1.210  1.00  0.00           O  
HETATM   11  N1  UNL     1      -4.368   0.850   0.271  1.00  0.00           N  
HETATM   12  C9  UNL     1      -3.063   1.122   0.858  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.004   0.702  -0.169  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.639   0.951   0.372  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.008   2.164   0.179  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.254   2.432   0.663  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.951   1.458   1.381  1.00  0.00           C  
HETATM   18  S1  UNL     1       3.551   1.779   2.007  1.00  0.00           S  
HETATM   19  O3  UNL     1       3.617   3.216   2.434  1.00  0.00           O  
HETATM   20  O4  UNL     1       3.730   0.949   3.249  1.00  0.00           O  
HETATM   21  N2  UNL     1       4.736   1.382   0.856  1.00  0.00           N  
HETATM   22  C15 UNL     1       5.804   0.518   1.190  1.00  0.00           C  
HETATM   23  O5  UNL     1       5.868   0.037   2.362  1.00  0.00           O  
HETATM   24  N3  UNL     1       6.805   0.170   0.263  1.00  0.00           N  
HETATM   25  C16 UNL     1       7.872  -0.718   0.664  1.00  0.00           C  
HETATM   26  C17 UNL     1       7.939  -1.910  -0.231  1.00  0.00           C  
HETATM   27  C18 UNL     1       9.356  -2.437  -0.390  1.00  0.00           C  
HETATM   28  C19 UNL     1      10.285  -1.406  -0.966  1.00  0.00           C  
HETATM   29  C20 UNL     1       9.690  -0.003  -0.809  1.00  0.00           C  
HETATM   30  C21 UNL     1       9.168   0.071   0.606  1.00  0.00           C  
HETATM   31  C22 UNL     1       1.310   0.250   1.567  1.00  0.00           C  
HETATM   32  C23 UNL     1       0.046  -0.019   1.083  1.00  0.00           C  
HETATM   33  C24 UNL     1      -5.048   1.806  -0.502  1.00  0.00           C  
HETATM   34  O6  UNL     1      -4.527   2.931  -0.684  1.00  0.00           O  
HETATM   35  C25 UNL     1      -6.362   1.537  -1.112  1.00  0.00           C  
HETATM   36  C26 UNL     1      -6.196   1.760  -2.615  1.00  0.00           C  
HETATM   37  C27 UNL     1      -7.313   2.641  -0.631  1.00  0.00           C  
HETATM   38  H1  UNL     1      -6.810  -4.712   0.258  1.00  0.00           H  
HETATM   39  H2  UNL     1      -8.332  -5.462   0.865  1.00  0.00           H  
HETATM   40  H3  UNL     1      -7.613  -4.016   1.687  1.00  0.00           H  
HETATM   41  H4  UNL     1      -9.675  -1.709  -1.497  1.00  0.00           H  
HETATM   42  H5  UNL     1      -8.689   0.526  -1.924  1.00  0.00           H  
HETATM   43  H6  UNL     1      -6.248  -2.714   0.772  1.00  0.00           H  
HETATM   44  H7  UNL     1      -2.912   0.625   1.815  1.00  0.00           H  
HETATM   45  H8  UNL     1      -2.969   2.222   1.000  1.00  0.00           H  
HETATM   46  H9  UNL     1      -2.133  -0.392  -0.293  1.00  0.00           H  
HETATM   47  H10 UNL     1      -2.155   1.211  -1.123  1.00  0.00           H  
HETATM   48  H11 UNL     1      -0.568   2.922  -0.389  1.00  0.00           H  
HETATM   49  H12 UNL     1       1.717   3.404   0.488  1.00  0.00           H  
HETATM   50  H13 UNL     1       4.688   1.770  -0.105  1.00  0.00           H  
HETATM   51  H14 UNL     1       6.742   0.574  -0.705  1.00  0.00           H  
HETATM   52  H15 UNL     1       7.728  -1.046   1.722  1.00  0.00           H  
HETATM   53  H16 UNL     1       7.340  -2.736   0.197  1.00  0.00           H  
HETATM   54  H17 UNL     1       7.561  -1.706  -1.266  1.00  0.00           H  
HETATM   55  H18 UNL     1       9.309  -3.285  -1.092  1.00  0.00           H  
HETATM   56  H19 UNL     1       9.703  -2.807   0.606  1.00  0.00           H  
HETATM   57  H20 UNL     1      10.512  -1.594  -2.017  1.00  0.00           H  
HETATM   58  H21 UNL     1      11.212  -1.395  -0.339  1.00  0.00           H  
HETATM   59  H22 UNL     1      10.538   0.695  -0.961  1.00  0.00           H  
HETATM   60  H23 UNL     1       8.845   0.165  -1.496  1.00  0.00           H  
HETATM   61  H24 UNL     1       8.917   1.125   0.841  1.00  0.00           H  
HETATM   62  H25 UNL     1       9.946  -0.345   1.279  1.00  0.00           H  
HETATM   63  H26 UNL     1       1.846  -0.506   2.123  1.00  0.00           H  
HETATM   64  H27 UNL     1      -0.450  -0.984   1.239  1.00  0.00           H  
HETATM   65  H28 UNL     1      -6.582   2.730  -2.935  1.00  0.00           H  
HETATM   66  H29 UNL     1      -6.736   0.968  -3.173  1.00  0.00           H  
HETATM   67  H30 UNL     1      -5.124   1.724  -2.908  1.00  0.00           H  
HETATM   68  H31 UNL     1      -7.288   3.509  -1.353  1.00  0.00           H  
HETATM   69  H32 UNL     1      -8.340   2.258  -0.544  1.00  0.00           H  
HETATM   70  H33 UNL     1      -7.005   3.056   0.337  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   41
CONECT    5    6    6   42
CONECT    6    7   35
CONECT    7    8    8    9
CONECT    8   43
CONECT    9   10   10   11
CONECT   11   12   33
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   15   32
CONECT   15   16   48
CONECT   16   17   17   49
CONECT   17   18   31
CONECT   18   19   19   20   20
CONECT   18   21
CONECT   21   22   50
CONECT   22   23   23   24
CONECT   24   25   51
CONECT   25   26   30   52
CONECT   26   27   53   54
CONECT   27   28   55   56
CONECT   28   29   57   58
CONECT   29   30   59   60
CONECT   30   61   62
CONECT   31   32   32   63
CONECT   32   64
CONECT   33   34   34   35
CONECT   35   36   37
CONECT   36   65   66   67
CONECT   37   68   69   70
END

HMDB0015381
     RDKit          3D
Gliquidone
 70 73  0  0  0  0  0  0  0  0999 V2000
   -7.8243   -4.5120    0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5663   -3.6078   -0.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0240   -2.3479   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6962   -1.4087   -1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1431   -0.1872   -1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9039    0.2024   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2450   -0.7399   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7897   -1.9842    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9347   -0.4407    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048   -1.2853    1.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676    0.8503    0.2707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634    1.1220    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038    0.7018   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389    0.9510    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081    2.1639    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    2.4315    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509    1.4579    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514    1.7789    2.0075 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.6167    3.2160    2.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    0.9491    3.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360    1.3822    0.8556 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041    0.5179    1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8681    0.0371    2.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    0.1704    0.2625 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8723   -0.7176    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9390   -1.9101   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3565   -2.4374   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2852   -1.4057   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6899   -0.0030   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682    0.0708    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    0.2504    1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456   -0.0185    1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0484    1.8065   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5271    2.9308   -0.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3622    1.5374   -1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1958    1.7600   -2.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3128    2.6412   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8098   -4.7119    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3320   -5.4621    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6125   -4.0160    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6750   -1.7090   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6893    0.5264   -1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2484   -2.7144    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    0.6255    1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685    2.2217    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332   -0.3921   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550    1.2113   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    2.9217   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    3.4043    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876    1.7705   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7418    0.5742   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7282   -1.0458    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404   -2.7360    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5614   -1.7062   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3087   -3.2846   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7026   -2.8070    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5117   -1.5936   -2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2119   -1.3946   -0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5384    0.6948   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8449    0.1649   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9172    1.1247    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9462   -0.3446    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461   -0.5064    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -0.9836    1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5815    2.7296   -2.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7355    0.9684   -3.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1237    1.7236   -2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2877    3.5086   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3403    2.2580   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0053    3.0564    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 17 31  1  0
 31 32  2  0
 11 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
  8  3  1  0
 32 14  1  0
 35  6  1  0
 30 25  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 15 48  1  0
 16 49  1  0
 21 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 36 65  1  0
 36 66  1  0
 36 67  1  0
 37 68  1  0
 37 69  1  0
 37 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glurenorm	Kegg
Sanofi synthelabo brand OF gliquidone	HMDB
Glikvidon	HMDB
Gliquidone, monosodium salt	HMDB
AR-DF 26	HMDB
Beglynora	HMDB
Yamanouchi brand OF gliquidone	HMDB
Beglynor	HMDB
Glurenor	HMDB
Gliquidone, calcium salt	HMDB
Glycvidon	HMDB
N'-cyclohexyl-N-{4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzenesulfonyl}carbamimidate	HMDB
N'-cyclohexyl-N-{4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzenesulphonyl}carbamimidate	HMDB
N'-cyclohexyl-N-{4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzenesulphonyl}carbamimidic acid	HMDB

Chemical Formula

C₂₇H₃₃N₃O₆S

Average Molecular Weight

527.632

Monoisotopic Molecular Weight

527.209006493

IUPAC Name

1-cyclohexyl-3-{4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzenesulfonyl}urea

Traditional Name

gliquidone

CAS Registry Number

33342-05-1

SMILES

COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O

InChI Identifier

InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)

InChI Key

LLJFMFZYVVLQKT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-isoquinolinediones. These are isoquinoline derivatives carrying one C=O group at positions 1, and 3 respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

1,3-isoquinolinediones

Direct Parent

1,3-isoquinolinediones

Alternative Parents

Substituents

1,3-isoquinolinedione
Isoquinolone
Tetrahydroisoquinoline
Benzenesulfonamide
Benzenesulfonyl group
Anisole
Alkyl aryl ether
Sulfonylurea
Monocyclic benzene moiety
Benzenoid
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Dicarboximide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carboximidic acid derivative
Carboxylic acid derivative
Azacycle
Organic 1,3-dipolar compound
Ether
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015381)

Source

Exogenous

Exogenous (HMDB: HMDB0015381)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	181 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0022 g/L	Not Available
LogP	4.5	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0022 g/L	ALOGPS
logP	3.59	ALOGPS
logP	4.14	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.32	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	121.88 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	139.48 m³·mol⁻¹	ChemAxon
Polarizability	57.26 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	220.543	31661259
DarkChem	[M-H]-	217.226	31661259
DeepCCS	[M+H]+	224.177	30932474
DeepCCS	[M-H]-	221.781	30932474
DeepCCS	[M-2H]-	254.666	30932474
DeepCCS	[M+Na]+	230.089	30932474
AllCCS	[M+H]+	222.1	32859911
AllCCS	[M+H-H2O]+	220.7	32859911
AllCCS	[M+NH4]+	223.4	32859911
AllCCS	[M+Na]+	223.8	32859911
AllCCS	[M-H]-	208.8	32859911
AllCCS	[M+Na-2H]-	210.5	32859911
AllCCS	[M+HCOO]-	212.6	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.	7.82 minutes	32390414
Predicted by Siyang on May 30, 2022	14.8699 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.54 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2780.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	205.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	222.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	182.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	169.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	583.0 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	607.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	158.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1266.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	597.9 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	1713.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	367.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	407.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	286.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	197.0 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	18.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gliquidone	COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O	5924.1	Standard polar	33892256
Gliquidone	COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O	3500.1	Standard non polar	33892256
Gliquidone	COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O	4407.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gliquidone,1TMS,isomer #1	COC1=CC=C2C(=C1)C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC3CCCCC3)[Si](C)(C)C)C=C1)C(=O)C2(C)C	4146.0	Semi standard non polar	33892256
Gliquidone,1TMS,isomer #1	COC1=CC=C2C(=C1)C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC3CCCCC3)[Si](C)(C)C)C=C1)C(=O)C2(C)C	3864.4	Standard non polar	33892256
Gliquidone,1TMS,isomer #1	COC1=CC=C2C(=C1)C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC3CCCCC3)[Si](C)(C)C)C=C1)C(=O)C2(C)C	5634.9	Standard polar	33892256
Gliquidone,1TMS,isomer #2	COC1=CC=C2C(=C1)C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C3CCCCC3)[Si](C)(C)C)C=C1)C(=O)C2(C)C	4104.5	Semi standard non polar	33892256
Gliquidone,1TMS,isomer #2	COC1=CC=C2C(=C1)C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C3CCCCC3)[Si](C)(C)C)C=C1)C(=O)C2(C)C	3921.3	Standard non polar	33892256
Gliquidone,1TMS,isomer #2	COC1=CC=C2C(=C1)C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C3CCCCC3)[Si](C)(C)C)C=C1)C(=O)C2(C)C	5540.4	Standard polar	33892256
Gliquidone,2TMS,isomer #1	COC1=CC=C2C(=C1)C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C3CCCCC3)[Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)C2(C)C	3951.0	Semi standard non polar	33892256
Gliquidone,2TMS,isomer #1	COC1=CC=C2C(=C1)C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C3CCCCC3)[Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)C2(C)C	4112.7	Standard non polar	33892256
Gliquidone,2TMS,isomer #1	COC1=CC=C2C(=C1)C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C3CCCCC3)[Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)C2(C)C	5326.5	Standard polar	33892256
Gliquidone,1TBDMS,isomer #1	COC1=CC=C2C(=C1)C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC3CCCCC3)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C2(C)C	4429.2	Semi standard non polar	33892256
Gliquidone,1TBDMS,isomer #1	COC1=CC=C2C(=C1)C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC3CCCCC3)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C2(C)C	4068.1	Standard non polar	33892256
Gliquidone,1TBDMS,isomer #1	COC1=CC=C2C(=C1)C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC3CCCCC3)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C2(C)C	5629.7	Standard polar	33892256
Gliquidone,1TBDMS,isomer #2	COC1=CC=C2C(=C1)C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C3CCCCC3)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C2(C)C	4372.7	Semi standard non polar	33892256
Gliquidone,1TBDMS,isomer #2	COC1=CC=C2C(=C1)C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C3CCCCC3)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C2(C)C	4149.9	Standard non polar	33892256
Gliquidone,1TBDMS,isomer #2	COC1=CC=C2C(=C1)C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C3CCCCC3)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C2(C)C	5529.5	Standard polar	33892256
Gliquidone,2TBDMS,isomer #1	COC1=CC=C2C(=C1)C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C3CCCCC3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C2(C)C	4464.7	Semi standard non polar	33892256
Gliquidone,2TBDMS,isomer #1	COC1=CC=C2C(=C1)C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C3CCCCC3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C2(C)C	4555.5	Standard non polar	33892256
Gliquidone,2TBDMS,isomer #1	COC1=CC=C2C(=C1)C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C3CCCCC3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C2(C)C	5311.1	Standard polar	33892256

Spectra

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 DB01251	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01251	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01251

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

82719

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Gliquidone

METLIN ID

Not Available

PubChem Compound

91610

PDB ID

Not Available

ChEBI ID

441224

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. ATP-sensitive inward rectifier potassium channel 8

General function:: Involved in inward rectifier potassium channel activity
Specific function:: This potassium channel is controlled by G proteins. Inward rectifier potassium channels are characterized by a greater tendency to allow potassium to flow into the cell rather than out of it. Their voltage dependence is regulated by the concentration of extracellular potassium; as external potassium is raised, the voltage range of the channel opening shifts to more positive voltages. The inward rectification is mainly due to the blockage of outward current by internal magnesium. Can be blocked by external barium
Gene Name:: KCNJ8
Uniprot ID:: Q15842
Molecular weight:: 47967.5

References

Szewczyk A, Wojcik G, Lobanov NA, Nalecz MJ: The mitochondrial sulfonylurea receptor: identification and characterization. Biochem Biophys Res Commun. 1997 Jan 23;230(3):611-5. [PubMed:9015372 ]
Sato T, Costa AD, Saito T, Ogura T, Ishida H, Garlid KD, Nakaya H: Bepridil, an antiarrhythmic drug, opens mitochondrial KATP channels, blocks sarcolemmal KATP channels, and confers cardioprotection. J Pharmacol Exp Ther. 2006 Jan;316(1):182-8. Epub 2005 Sep 20. [PubMed:16174795 ]
Hill RA, Rudra S, Peng B, Roane DS, Bounds JK, Zhang Y, Adloo A, Lu T: Hydroxyl-substituted sulfonylureas as potent inhibitors of specific [3H]glyburide binding to rat brain synaptosomes. Bioorg Med Chem. 2003 May 1;11(9):2099-113. [PubMed:12670661 ]

Enzyme Details

2. ATP-binding cassette sub-family C member 8

General function:: Involved in ATP binding
Specific function:: Putative subunit of the beta-cell ATP-sensitive potassium channel (KATP). Regulator of ATP-sensitive K(+) channels and insulin release
Gene Name:: ABCC8
Uniprot ID:: Q09428
Molecular weight:: 177006.4

References

Gribble FM, Ashcroft FM: Sulfonylurea sensitivity of adenosine triphosphate-sensitive potassium channels from beta cells and extrapancreatic tissues. Metabolism. 2000 Oct;49(10 Suppl 2):3-6. [PubMed:11078468 ]
Harrower A: Gliclazide modified release: from once-daily administration to 24-hour blood glucose control. Metabolism. 2000 Oct;49(10 Suppl 2):7-11. [PubMed:11078469 ]
Lawrence CL, Proks P, Rodrigo GC, Jones P, Hayabuchi Y, Standen NB, Ashcroft FM: Gliclazide produces high-affinity block of KATP channels in mouse isolated pancreatic beta cells but not rat heart or arterial smooth muscle cells. Diabetologia. 2001 Aug;44(8):1019-25. [PubMed:11484080 ]
Reimann F, Ashcroft FM, Gribble FM: Structural basis for the interference between nicorandil and sulfonylurea action. Diabetes. 2001 Oct;50(10):2253-9. [PubMed:11574406 ]
Proks P, Reimann F, Green N, Gribble F, Ashcroft F: Sulfonylurea stimulation of insulin secretion. Diabetes. 2002 Dec;51 Suppl 3:S368-76. [PubMed:12475777 ]

Showing metabocard for Gliquidone (HMDB0015381)

MOL for HMDB0015381 (Gliquidone)

3D MOL for HMDB0015381 (Gliquidone)

3D SDF for HMDB0015381 (Gliquidone)

3D-SDF for HMDB0015381 (Gliquidone)

PDB for HMDB0015381 (Gliquidone)

3D PDB for HMDB0015381 (Gliquidone)

SMILES for HMDB0015381 (Gliquidone)

INCHI for HMDB0015381 (Gliquidone)

Structure for HMDB0015381 (Gliquidone)

3D Structure for HMDB0015381 (Gliquidone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

Enzymes

References

References