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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:06:58 UTC

Update Date

2021-09-26 23:17:58 UTC

HMDB ID

HMDB0260043

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Zoniporide

Description

N-carbamimidoyl-5-cyclopropyl-1-(quinolin-5-yl)-1H-pyrazole-4-carboximidic acid belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene. Based on a literature review very few articles have been published on N-carbamimidoyl-5-cyclopropyl-1-(quinolin-5-yl)-1H-pyrazole-4-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Zoniporide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Zoniporide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0260043
     RDKit          3D
Zoniporide
 40 43  0  0  0  0  0  0  0  0999 V2000
    4.9214   -0.1507    1.4284 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703   -0.3096    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103   -1.1084   -0.5862 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017    0.1519   -0.7640 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874    0.9244   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.1386   -0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.2458    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -1.0849    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577   -1.3959    0.7950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -0.4090    0.5524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -0.3737    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736    0.4524    1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271    0.4872    1.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5721   -0.3123    1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -1.1466    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192   -1.9410   -0.5184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872   -2.7502   -1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098   -2.7968   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -2.0151   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379   -1.1777    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    0.6744    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387    2.0115   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    2.6055   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011    3.3563   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977    0.1866    1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7882   -0.3689    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6004   -2.0410   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929   -0.8013   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -1.6936    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    1.0957    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1078    1.1535    2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6307   -0.3126    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9339   -3.3759   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717   -3.4346   -2.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993   -1.9944   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772    2.0230    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558    2.4008   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461    3.0505   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    4.1909    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399    3.8452   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21  7  2  0
 24 22  1  0
 20 11  1  0
 20 15  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  8 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 22 36  1  0
 23 37  1  0
 23 38  1  0
 24 39  1  0
 24 40  1  0
M  END


  Mrv1652309122101072D          

 24 27  0  0  0  0            999 V2000
   -2.0041    0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    1.3099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    3.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179    2.6757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028    3.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233    3.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    4.0969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260043

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(N)=NC(=O)C1=C(C2CC2)N(N=C1)C1=CC=CC2=C1C=CC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N6O/c18-17(19)22-16(24)12-9-21-23(15(12)10-6-7-10)14-5-1-4-13-11(14)3-2-8-20-13/h1-5,8-10H,6-7H2,(H4,18,19,22,24)

> <INCHI_KEY>
GDXBRVCQGGKXJY-UHFFFAOYSA-N

> <FORMULA>
C17H16N6O

> <MOLECULAR_WEIGHT>
320.356

> <EXACT_MASS>
320.138559159

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.1604616062062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-cyclopropyl-N-(diaminomethylidene)-1-(quinolin-5-yl)-1H-pyrazole-4-carboxamide

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.0206442096666668

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.34930766714434

> <JCHEM_PKA_STRONGEST_BASIC>
4.522342347888539

> <JCHEM_POLAR_SURFACE_AREA>
112.17999999999999

> <JCHEM_REFRACTIVITY>
90.1064

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-cyclopropyl-N-(diaminomethylidene)-1-(quinolin-5-yl)pyrazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260043
     RDKit          3D
Zoniporide
 40 43  0  0  0  0  0  0  0  0999 V2000
    4.9214   -0.1507    1.4284 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703   -0.3096    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103   -1.1084   -0.5862 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017    0.1519   -0.7640 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874    0.9244   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.1386   -0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.2458    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -1.0849    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577   -1.3959    0.7950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -0.4090    0.5524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -0.3737    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736    0.4524    1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271    0.4872    1.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5721   -0.3123    1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -1.1466    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192   -1.9410   -0.5184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872   -2.7502   -1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098   -2.7968   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -2.0151   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379   -1.1777    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    0.6744    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387    2.0115   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    2.6055   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011    3.3563   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977    0.1866    1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7882   -0.3689    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6004   -2.0410   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929   -0.8013   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -1.6936    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    1.0957    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1078    1.1535    2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6307   -0.3126    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9339   -3.3759   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717   -3.4346   -2.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993   -1.9944   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772    2.0230    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558    2.4008   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461    3.0505   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    4.1909    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399    3.8452   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21  7  2  0
 24 22  1  0
 20 11  1  0
 20 15  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  8 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 22 36  1  0
 23 37  1  0
 23 38  1  0
 24 39  1  0
 24 40  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.741   0.825   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.217   2.289   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.711   1.969   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770   3.910   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.770   3.910   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.246   2.445   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.675   5.156   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.049   6.563   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      -3.207   4.995   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -4.112   6.241   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -5.644   6.080   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      -3.486   7.647   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    3                                                       
CONECT    3    2    1    4                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4    9                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    5   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0260043
HETATM    1  N1  UNL     1       4.921  -0.151   1.428  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.870  -0.310   0.018  1.00  0.00           C  
HETATM    3  N2  UNL     1       5.910  -1.108  -0.586  1.00  0.00           N  
HETATM    4  N3  UNL     1       4.002   0.152  -0.764  1.00  0.00           N  
HETATM    5  C2  UNL     1       2.887   0.924  -0.408  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.987   2.139  -0.524  1.00  0.00           O  
HETATM    7  C3  UNL     1       1.692   0.246   0.057  1.00  0.00           C  
HETATM    8  C4  UNL     1       1.708  -1.085   0.526  1.00  0.00           C  
HETATM    9  N4  UNL     1       0.458  -1.396   0.795  1.00  0.00           N  
HETATM   10  N5  UNL     1      -0.363  -0.409   0.552  1.00  0.00           N  
HETATM   11  C5  UNL     1      -1.770  -0.374   0.765  1.00  0.00           C  
HETATM   12  C6  UNL     1      -2.374   0.452   1.718  1.00  0.00           C  
HETATM   13  C7  UNL     1      -3.727   0.487   1.924  1.00  0.00           C  
HETATM   14  C8  UNL     1      -4.572  -0.312   1.183  1.00  0.00           C  
HETATM   15  C9  UNL     1      -4.002  -1.147   0.223  1.00  0.00           C  
HETATM   16  N6  UNL     1      -4.819  -1.941  -0.518  1.00  0.00           N  
HETATM   17  C10 UNL     1      -4.287  -2.750  -1.445  1.00  0.00           C  
HETATM   18  C11 UNL     1      -2.910  -2.797  -1.666  1.00  0.00           C  
HETATM   19  C12 UNL     1      -2.047  -2.015  -0.943  1.00  0.00           C  
HETATM   20  C13 UNL     1      -2.638  -1.178   0.019  1.00  0.00           C  
HETATM   21  C14 UNL     1       0.365   0.674   0.078  1.00  0.00           C  
HETATM   22  C15 UNL     1      -0.139   2.011  -0.156  1.00  0.00           C  
HETATM   23  C16 UNL     1      -0.312   2.606  -1.533  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.301   3.356  -0.279  1.00  0.00           C  
HETATM   25  H1  UNL     1       4.098   0.187   1.997  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.788  -0.369   1.962  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.600  -2.041  -0.965  1.00  0.00           H  
HETATM   28  H4  UNL     1       6.893  -0.801  -0.656  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.606  -1.694   0.633  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.722   1.096   2.342  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.108   1.153   2.677  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.631  -0.313   1.310  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.934  -3.376  -2.021  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.472  -3.435  -2.401  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.999  -1.994  -1.047  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.277   2.023   0.290  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.456   2.401  -2.327  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.246   3.051  -1.891  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.434   4.191   0.119  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.240   3.845  -0.487  1.00  0.00           H  
CONECT    1    2   25   26
CONECT    2    3    4    4
CONECT    3   27   28
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   21   21
CONECT    8    9    9   29
CONECT    9   10
CONECT   10   11   21
CONECT   11   12   12   20
CONECT   12   13   30
CONECT   13   14   14   31
CONECT   14   15   32
CONECT   15   16   16   20
CONECT   16   17
CONECT   17   18   18   33
CONECT   18   19   34
CONECT   19   20   20   35
CONECT   21   22
CONECT   22   23   24   36
CONECT   23   24   37   38
CONECT   24   39   40
END

HMDB0260043
     RDKit          3D
Zoniporide
 40 43  0  0  0  0  0  0  0  0999 V2000
    4.9214   -0.1507    1.4284 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703   -0.3096    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103   -1.1084   -0.5862 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017    0.1519   -0.7640 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874    0.9244   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.1386   -0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.2458    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -1.0849    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577   -1.3959    0.7950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -0.4090    0.5524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -0.3737    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736    0.4524    1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271    0.4872    1.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5721   -0.3123    1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -1.1466    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192   -1.9410   -0.5184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872   -2.7502   -1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098   -2.7968   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -2.0151   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379   -1.1777    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    0.6744    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387    2.0115   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    2.6055   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011    3.3563   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977    0.1866    1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7882   -0.3689    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6004   -2.0410   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929   -0.8013   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -1.6936    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    1.0957    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1078    1.1535    2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6307   -0.3126    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9339   -3.3759   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717   -3.4346   -2.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993   -1.9944   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772    2.0230    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558    2.4008   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461    3.0505   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    4.1909    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399    3.8452   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21  7  2  0
 24 22  1  0
 20 11  1  0
 20 15  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  8 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 22 36  1  0
 23 37  1  0
 23 38  1  0
 24 39  1  0
 24 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Carbamimidoyl-5-cyclopropyl-1-(quinolin-5-yl)-1H-pyrazole-4-carboximidate	Generator
(1-(Quinolin-5-yl)-5-cyclopropyl-1H-pyrazole-4-carbonyl)guanidine	MeSH
(1-(Quinolin-5-yl)-5-cyclopropyl-1H-pyrazole-4-carbonyl)guanidine hydrochloride monohydrate	MeSH

Chemical Formula

C₁₇H₁₆N₆O

Average Molecular Weight

320.356

Monoisotopic Molecular Weight

320.138559159

IUPAC Name

5-cyclopropyl-N-(diaminomethylidene)-1-(quinolin-5-yl)-1H-pyrazole-4-carboxamide

Traditional Name

5-cyclopropyl-N-(diaminomethylidene)-1-(quinolin-5-yl)pyrazole-4-carboxamide

CAS Registry Number

Not Available

SMILES

NC(N)=NC(=O)C1=C(C2CC2)N(N=C1)C1=CC=CC2=C1C=CC=N2

InChI Identifier

InChI=1S/C17H16N6O/c18-17(19)22-16(24)12-9-21-23(15(12)10-6-7-10)14-5-1-4-13-11(14)3-2-8-20-13/h1-5,8-10H,6-7H2,(H4,18,19,22,24)

InChI Key

GDXBRVCQGGKXJY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Not Available

Direct Parent

Quinolines and derivatives

Alternative Parents

Substituents

Quinoline
Pyrazole-4-carboxamide
Acylguanidine
Pyridine
Benzenoid
Azole
Pyrazole
Vinylogous amide
Heteroaromatic compound
Guanidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Azacycle
Carboxylic acid derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.41	ALOGPS
logP	1.02	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	19.35	ChemAxon
pKa (Strongest Basic)	4.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	112.18 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	90.11 m³·mol⁻¹	ChemAxon
Polarizability	33.16 Å³	ChemAxon
Number of Rings	4	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
AllCCS	[M+H]+	175.416	32859911
AllCCS	[M+H-H2O]+	172.261	32859911
AllCCS	[M+Na]+	179.174	32859911
AllCCS	[M+NH4]+	178.336	32859911
AllCCS	[M-H]-	177.769	32859911
AllCCS	[M+Na-2H]-	177.203	32859911
AllCCS	[M+HCOO]-	176.714	32859911
DeepCCS	[M+H]+	171.063	30932474
DeepCCS	[M-H]-	168.705	30932474
DeepCCS	[M-2H]-	202.244	30932474
DeepCCS	[M+Na]+	177.471	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Zoniporide	NC(N)=NC(=O)C1=C(C2CC2)N(N=C1)C1=CC=CC2=C1C=CC=N2	4274.3	Standard polar	33892256
Zoniporide	NC(N)=NC(=O)C1=C(C2CC2)N(N=C1)C1=CC=CC2=C1C=CC=N2	3050.2	Standard non polar	33892256
Zoniporide	NC(N)=NC(=O)C1=C(C2CC2)N(N=C1)C1=CC=CC2=C1C=CC=N2	3206.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Zoniporide,1TMS,isomer #1	C[Si](C)(C)NC(N)=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1	3320.5	Semi standard non polar	33892256
Zoniporide,1TMS,isomer #1	C[Si](C)(C)NC(N)=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1	3111.1	Standard non polar	33892256
Zoniporide,1TMS,isomer #1	C[Si](C)(C)NC(N)=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1	5352.7	Standard polar	33892256
Zoniporide,2TMS,isomer #1	C[Si](C)(C)NC(=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1)N[Si](C)(C)C	3321.2	Semi standard non polar	33892256
Zoniporide,2TMS,isomer #1	C[Si](C)(C)NC(=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1)N[Si](C)(C)C	3191.2	Standard non polar	33892256
Zoniporide,2TMS,isomer #1	C[Si](C)(C)NC(=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1)N[Si](C)(C)C	5007.5	Standard polar	33892256
Zoniporide,2TMS,isomer #2	C[Si](C)(C)N(C(N)=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1)[Si](C)(C)C	3251.9	Semi standard non polar	33892256
Zoniporide,2TMS,isomer #2	C[Si](C)(C)N(C(N)=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1)[Si](C)(C)C	3258.4	Standard non polar	33892256
Zoniporide,2TMS,isomer #2	C[Si](C)(C)N(C(N)=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1)[Si](C)(C)C	5122.0	Standard polar	33892256
Zoniporide,3TMS,isomer #1	C[Si](C)(C)NC(=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1)N([Si](C)(C)C)[Si](C)(C)C	3205.6	Semi standard non polar	33892256
Zoniporide,3TMS,isomer #1	C[Si](C)(C)NC(=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1)N([Si](C)(C)C)[Si](C)(C)C	3303.5	Standard non polar	33892256
Zoniporide,3TMS,isomer #1	C[Si](C)(C)NC(=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1)N([Si](C)(C)C)[Si](C)(C)C	4548.4	Standard polar	33892256
Zoniporide,4TMS,isomer #1	C[Si](C)(C)N(C(=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3218.2	Semi standard non polar	33892256
Zoniporide,4TMS,isomer #1	C[Si](C)(C)N(C(=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3423.1	Standard non polar	33892256
Zoniporide,4TMS,isomer #1	C[Si](C)(C)N(C(=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4124.4	Standard polar	33892256
Zoniporide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1	3531.3	Semi standard non polar	33892256
Zoniporide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1	3279.9	Standard non polar	33892256
Zoniporide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1	5283.8	Standard polar	33892256
Zoniporide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1)N[Si](C)(C)C(C)(C)C	3673.2	Semi standard non polar	33892256
Zoniporide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1)N[Si](C)(C)C(C)(C)C	3563.4	Standard non polar	33892256
Zoniporide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1)N[Si](C)(C)C(C)(C)C	4743.7	Standard polar	33892256
Zoniporide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(N)=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1)[Si](C)(C)C(C)(C)C	3700.6	Semi standard non polar	33892256
Zoniporide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(N)=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1)[Si](C)(C)C(C)(C)C	3585.5	Standard non polar	33892256
Zoniporide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(N)=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1)[Si](C)(C)C(C)(C)C	5001.5	Standard polar	33892256
Zoniporide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3818.3	Semi standard non polar	33892256
Zoniporide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3857.7	Standard non polar	33892256
Zoniporide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4448.8	Standard polar	33892256
Zoniporide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3989.2	Semi standard non polar	33892256
Zoniporide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4121.0	Standard non polar	33892256
Zoniporide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=NC(=O)C1=C(C2CC2)N(C2=CC=CC3=NC=CC=C23)N=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4206.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Zoniporide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8591000000-92327684fc8bd584ab73	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zoniporide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4938298

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Zoniporide (HMDB0260043)

MOL for HMDB0260043 (Zoniporide)

3D MOL for HMDB0260043 (Zoniporide)

3D SDF for HMDB0260043 (Zoniporide)

3D-SDF for HMDB0260043 (Zoniporide)

PDB for HMDB0260043 (Zoniporide)

3D PDB for HMDB0260043 (Zoniporide)

SMILES for HMDB0260043 (Zoniporide)

INCHI for HMDB0260043 (Zoniporide)

Structure for HMDB0260043 (Zoniporide)

3D Structure for HMDB0260043 (Zoniporide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra