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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:21:22 UTC

Update Date

2021-09-26 23:09:15 UTC

HMDB ID

HMDB0254879

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mopidralazine

Description

Mopidralazine, also known as MDL 899, belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. Based on a literature review very few articles have been published on Mopidralazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mopidralazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mopidralazine 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

HMDB0254879
     RDKit          3D
Mopidralazine
 39 41  0  0  0  0  0  0  0  0999 V2000
   -4.8190    2.6642    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672    1.2143    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5609    0.2518    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107   -0.9546    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305   -0.7061    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -1.7620   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427    0.6118    0.3469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276    1.3037    0.3616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382    0.7488    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    0.3335   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635   -0.1443   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -0.2253   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502   -0.6443   -0.0581 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231   -0.8974   -1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    0.1547   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816    0.4423    0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478   -0.6012    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776   -0.8261    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515    0.1925    1.1837 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275    0.6427    1.3018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513    3.1085    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061    3.1343   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8012    2.8304    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6410    0.3778    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375   -1.9428    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -1.6630    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   -2.7702    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -1.8074   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269    2.3698    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833    0.3891   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -0.4682   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481   -1.9154   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.6980   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5909    1.0875   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787   -0.2252   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009   -1.5159    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002   -0.3225    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   -1.7860    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470    0.0181    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  2  0
  7  2  1  0
 20  9  1  0
 18 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
M  END


  Mrv1652309112116212D          

 20 22  0  0  0  0            999 V2000
    2.0367   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -4.2590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -4.0041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -2.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430   -2.1352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701   -1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547   -1.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015   -0.7762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    0.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    0.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254879

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C)N1NC1=NN=C(C=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N5O/c1-11-3-4-12(2)19(11)17-13-5-6-14(16-15-13)18-7-9-20-10-8-18/h3-6H,7-10H2,1-2H3,(H,15,17)

> <INCHI_KEY>
JBVCSNJKVNKDHK-UHFFFAOYSA-N

> <FORMULA>
C14H19N5O

> <MOLECULAR_WEIGHT>
273.34

> <EXACT_MASS>
273.158960252

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.927139178544166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,5-dimethyl-1H-pyrrol-1-yl)-6-(morpholin-4-yl)pyridazin-3-amine

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.7663484236666664

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.51014241973716

> <JCHEM_PKA_STRONGEST_BASIC>
4.408338063385607

> <JCHEM_POLAR_SURFACE_AREA>
55.21000000000001

> <JCHEM_REFRACTIVITY>
84.04400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mopidralazine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254879
     RDKit          3D
Mopidralazine
 39 41  0  0  0  0  0  0  0  0999 V2000
   -4.8190    2.6642    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672    1.2143    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5609    0.2518    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107   -0.9546    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305   -0.7061    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -1.7620   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427    0.6118    0.3469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276    1.3037    0.3616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382    0.7488    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    0.3335   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635   -0.1443   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -0.2253   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502   -0.6443   -0.0581 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231   -0.8974   -1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    0.1547   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816    0.4423    0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478   -0.6012    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776   -0.8261    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515    0.1925    1.1837 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275    0.6427    1.3018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513    3.1085    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061    3.1343   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8012    2.8304    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6410    0.3778    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375   -1.9428    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -1.6630    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   -2.7702    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -1.8074   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269    2.3698    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833    0.3891   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -0.4682   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481   -1.9154   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.6980   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5909    1.0875   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787   -0.2252   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009   -1.5159    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002   -0.3225    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   -1.7860    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470    0.0181    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  2  0
  7  2  1  0
 20  9  1  0
 18 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.802  -5.505   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.802  -7.045   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.048  -7.950   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.572  -9.415   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.032  -9.415   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.556  -7.950   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       1.091  -7.474   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.771  -5.968   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.693  -5.492   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -1.014  -3.986   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.131  -2.955   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.595  -3.431   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.916  -4.937   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.189  -1.449   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.654  -0.973   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.974   0.533   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.830   1.564   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.635   1.088   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.955  -0.418   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.127 -10.661   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20    5                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0254879
HETATM    1  C1  UNL     1      -4.819   2.664   0.706  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.567   1.214   0.483  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.561   0.252   0.388  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.911  -0.955   0.190  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.531  -0.706   0.167  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.508  -1.762  -0.029  1.00  0.00           C  
HETATM    7  N1  UNL     1      -3.343   0.612   0.347  1.00  0.00           N  
HETATM    8  N2  UNL     1      -2.128   1.304   0.362  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.838   0.749   0.261  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.331   0.334  -0.970  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.964  -0.144  -1.104  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.799  -0.225  -0.007  1.00  0.00           C  
HETATM   13  N3  UNL     1       3.150  -0.644  -0.058  1.00  0.00           N  
HETATM   14  C11 UNL     1       3.923  -0.897  -1.251  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.040   0.155  -1.258  1.00  0.00           C  
HETATM   16  O1  UNL     1       5.482   0.442   0.012  1.00  0.00           O  
HETATM   17  C13 UNL     1       5.348  -0.601   0.900  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.878  -0.826   1.192  1.00  0.00           C  
HETATM   19  N4  UNL     1       1.252   0.192   1.184  1.00  0.00           N  
HETATM   20  N5  UNL     1       0.028   0.643   1.302  1.00  0.00           N  
HETATM   21  H1  UNL     1      -4.051   3.109   1.338  1.00  0.00           H  
HETATM   22  H2  UNL     1      -4.806   3.134  -0.289  1.00  0.00           H  
HETATM   23  H3  UNL     1      -5.801   2.830   1.221  1.00  0.00           H  
HETATM   24  H4  UNL     1      -6.641   0.378   0.447  1.00  0.00           H  
HETATM   25  H5  UNL     1      -5.338  -1.943   0.071  1.00  0.00           H  
HETATM   26  H6  UNL     1      -1.626  -1.663   0.624  1.00  0.00           H  
HETATM   27  H7  UNL     1      -2.971  -2.770   0.241  1.00  0.00           H  
HETATM   28  H8  UNL     1      -2.175  -1.807  -1.079  1.00  0.00           H  
HETATM   29  H9  UNL     1      -2.227   2.370   0.450  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.983   0.389  -1.838  1.00  0.00           H  
HETATM   31  H11 UNL     1       1.348  -0.468  -2.074  1.00  0.00           H  
HETATM   32  H12 UNL     1       4.348  -1.915  -1.304  1.00  0.00           H  
HETATM   33  H13 UNL     1       3.310  -0.698  -2.143  1.00  0.00           H  
HETATM   34  H14 UNL     1       4.591   1.088  -1.696  1.00  0.00           H  
HETATM   35  H15 UNL     1       5.879  -0.225  -1.866  1.00  0.00           H  
HETATM   36  H16 UNL     1       5.801  -1.516   0.503  1.00  0.00           H  
HETATM   37  H17 UNL     1       5.800  -0.323   1.865  1.00  0.00           H  
HETATM   38  H18 UNL     1       3.669  -1.786   1.667  1.00  0.00           H  
HETATM   39  H19 UNL     1       3.547   0.018   1.852  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3    7
CONECT    3    4   24
CONECT    4    5    5   25
CONECT    5    6    7
CONECT    6   26   27   28
CONECT    7    8
CONECT    8    9   29
CONECT    9   10   10   20
CONECT   10   11   30
CONECT   11   12   12   31
CONECT   12   13   19
CONECT   13   14   18
CONECT   14   15   32   33
CONECT   15   16   34   35
CONECT   16   17
CONECT   17   18   36   37
CONECT   18   38   39
CONECT   19   20   20
END

HMDB0254879
     RDKit          3D
Mopidralazine
 39 41  0  0  0  0  0  0  0  0999 V2000
   -4.8190    2.6642    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672    1.2143    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5609    0.2518    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107   -0.9546    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305   -0.7061    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -1.7620   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427    0.6118    0.3469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276    1.3037    0.3616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382    0.7488    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    0.3335   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635   -0.1443   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -0.2253   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502   -0.6443   -0.0581 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231   -0.8974   -1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    0.1547   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816    0.4423    0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478   -0.6012    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776   -0.8261    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515    0.1925    1.1837 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275    0.6427    1.3018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513    3.1085    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061    3.1343   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8012    2.8304    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6410    0.3778    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375   -1.9428    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -1.6630    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   -2.7702    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -1.8074   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269    2.3698    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833    0.3891   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -0.4682   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481   -1.9154   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.6980   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5909    1.0875   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787   -0.2252   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009   -1.5159    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002   -0.3225    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   -1.7860    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470    0.0181    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  2  0
  7  2  1  0
 20  9  1  0
 18 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
MDL 899	MeSH
MDL-899	MeSH
N-(2,5-Dimethyl-1H-pyrrol-1-yl)-6-(4-morpholinyl)-3-pyridazinamine	MeSH
Mopidralazine hydrochloride	MeSH

Chemical Formula

C₁₄H₁₉N₅O

Average Molecular Weight

273.34

Monoisotopic Molecular Weight

273.158960252

IUPAC Name

N-(2,5-dimethyl-1H-pyrrol-1-yl)-6-(morpholin-4-yl)pyridazin-3-amine

Traditional Name

mopidralazine

CAS Registry Number

Not Available

SMILES

CC1=CC=C(C)N1NC1=NN=C(C=C1)N1CCOCC1

InChI Identifier

InChI=1S/C14H19N5O/c1-11-3-4-12(2)19(11)17-13-5-6-14(16-15-13)18-7-9-20-10-8-18/h3-6H,7-10H2,1-2H3,(H,15,17)

InChI Key

JBVCSNJKVNKDHK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

Dialkylarylamine
Aminopyridazine
Morpholine
Oxazinane
Pyridazine
Substituted pyrrole
Imidolactam
Pyrrole
Heteroaromatic compound
Organoheterocyclic compound
Ether
Dialkyl ether
Azacycle
Oxacycle
Organic oxygen compound
Organooxygen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 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	1.73	ALOGPS
logP	1.77	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	16.51	ChemAxon
pKa (Strongest Basic)	4.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.21 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	84.04 m³·mol⁻¹	ChemAxon
Polarizability	29.93 Å³	ChemAxon
Number of Rings	3	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]+	164.516	30932474
DeepCCS	[M-H]-	162.121	30932474
DeepCCS	[M-2H]-	195.005	30932474
DeepCCS	[M+Na]+	170.567	30932474
AllCCS	[M+H]+	164.2	32859911
AllCCS	[M+H-H2O]+	160.5	32859911
AllCCS	[M+NH4]+	167.6	32859911
AllCCS	[M+Na]+	168.6	32859911
AllCCS	[M-H]-	170.2	32859911
AllCCS	[M+Na-2H]-	169.9	32859911
AllCCS	[M+HCOO]-	169.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mopidralazine	CC1=CC=C(C)N1NC1=NN=C(C=C1)N1CCOCC1	2935.0	Standard polar	33892256
Mopidralazine	CC1=CC=C(C)N1NC1=NN=C(C=C1)N1CCOCC1	2332.2	Standard non polar	33892256
Mopidralazine	CC1=CC=C(C)N1NC1=NN=C(C=C1)N1CCOCC1	2616.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mopidralazine,1TMS,isomer #1	CC1=CC=C(C)N1N(C1=CC=C(N2CCOCC2)N=N1)[Si](C)(C)C	2438.3	Semi standard non polar	33892256
Mopidralazine,1TMS,isomer #1	CC1=CC=C(C)N1N(C1=CC=C(N2CCOCC2)N=N1)[Si](C)(C)C	2389.7	Standard non polar	33892256
Mopidralazine,1TMS,isomer #1	CC1=CC=C(C)N1N(C1=CC=C(N2CCOCC2)N=N1)[Si](C)(C)C	3460.7	Standard polar	33892256
Mopidralazine,1TBDMS,isomer #1	CC1=CC=C(C)N1N(C1=CC=C(N2CCOCC2)N=N1)[Si](C)(C)C(C)(C)C	2677.4	Semi standard non polar	33892256
Mopidralazine,1TBDMS,isomer #1	CC1=CC=C(C)N1N(C1=CC=C(N2CCOCC2)N=N1)[Si](C)(C)C(C)(C)C	2603.1	Standard non polar	33892256
Mopidralazine,1TBDMS,isomer #1	CC1=CC=C(C)N1N(C1=CC=C(N2CCOCC2)N=N1)[Si](C)(C)C(C)(C)C	3537.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mopidralazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-2390000000-6f2340bbe08872b586e1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mopidralazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mopidralazine 10V, Positive-QTOF	splash10-00di-0090000000-c9340a98d49a915e41fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mopidralazine 20V, Positive-QTOF	splash10-00di-0590000000-9aafeb3c8cce8059e0cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mopidralazine 40V, Positive-QTOF	splash10-002k-5900000000-492083263782e098268f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mopidralazine 10V, Negative-QTOF	splash10-00di-0090000000-af2d237267d70c08d362	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mopidralazine 20V, Negative-QTOF	splash10-00di-0290000000-0b889018830e287390d3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mopidralazine 40V, Negative-QTOF	splash10-0006-9710000000-2cb206474906615bfd73	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

64288

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71143

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 Mopidralazine (HMDB0254879)

MOL for HMDB0254879 (Mopidralazine)

3D MOL for HMDB0254879 (Mopidralazine)

3D SDF for HMDB0254879 (Mopidralazine)

3D-SDF for HMDB0254879 (Mopidralazine)

PDB for HMDB0254879 (Mopidralazine)

3D PDB for HMDB0254879 (Mopidralazine)

SMILES for HMDB0254879 (Mopidralazine)

INCHI for HMDB0254879 (Mopidralazine)

Structure for HMDB0254879 (Mopidralazine)

3D Structure for HMDB0254879 (Mopidralazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra