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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:04:06 UTC

Update Date

2021-09-14 15:02:27 UTC

HMDB ID

HMDB0060861

Secondary Accession Numbers

HMDB60861

Metabolite Identification

Common Name

OR-1896

Description

OR-1896 belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group. OR-1896 is a moderately basic compound (based on its pKa). Levosimendan is a calcium sensitiser used in the management of acutely decompensated congestive heart failure. OR-1896 is a metabolite of levosimendan. It is marketed under the trade name Simdax.

Structure

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

HMDB0060861
     RDKit          3D
OR-1896
 33 34  0  0  0  0  0  0  0  0999 V2000
    6.1375   -0.3553   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7585    0.2564   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6873    1.4972   -0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808   -0.6308   -0.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156   -0.2837   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    1.0072    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163    1.2653    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    0.2526    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317    0.5990    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543    1.8314    0.5077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689    2.2826    0.6861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698    1.2791    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704    1.6307    0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664   -0.1471    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -0.5205    0.4117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9005   -1.1859   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188   -1.0348    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -1.3038   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2263   -0.5640   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8844    0.3398   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454   -1.2961    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805   -1.6708   -0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    1.8596   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057    2.3078    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418    3.2836    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414   -0.7116    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3662   -0.4442    1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395   -1.3389    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698   -0.9124   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798   -0.8418   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -2.2865   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397   -1.8313    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753   -2.3327   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  8 17  1  0
 17 18  2  0
 18  5  1  0
 15  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
 11 25  1  0
 14 26  1  0
 14 27  1  0
 15 28  1  1
 16 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
M  END

  Mrv0541 07041312042D          

 18 19  0  0  1  0            999 V2000
    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  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   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
   -1.4289   -1.6500    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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  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  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060861

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1CC(=O)NN=C1C1=CC=C(NC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N3O2/c1-8-7-12(18)15-16-13(8)10-3-5-11(6-4-10)14-9(2)17/h3-6,8H,7H2,1-2H3,(H,14,17)(H,15,18)/t8-/m1/s1

> <INCHI_KEY>
GDZXNMWZXLDEKG-MRVPVSSYSA-N

> <FORMULA>
C13H15N3O2

> <MOLECULAR_WEIGHT>
245.2771

> <EXACT_MASS>
245.116426739

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.1606481107981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}acetamide

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
0.7830105863333336

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.588317109593312

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.784694280292003

> <JCHEM_PKA_STRONGEST_BASIC>
1.5099387069664254

> <JCHEM_POLAR_SURFACE_AREA>
70.56

> <JCHEM_REFRACTIVITY>
69.07090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060861
     RDKit          3D
OR-1896
 33 34  0  0  0  0  0  0  0  0999 V2000
    6.1375   -0.3553   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7585    0.2564   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6873    1.4972   -0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808   -0.6308   -0.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156   -0.2837   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    1.0072    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163    1.2653    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    0.2526    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317    0.5990    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543    1.8314    0.5077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689    2.2826    0.6861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698    1.2791    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704    1.6307    0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664   -0.1471    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -0.5205    0.4117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9005   -1.1859   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188   -1.0348    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -1.3038   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2263   -0.5640   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8844    0.3398   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454   -1.2961    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805   -1.6708   -0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    1.8596   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057    2.3078    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418    3.2836    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414   -0.7116    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3662   -0.4442    1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395   -1.3389    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698   -0.9124   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798   -0.8418   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -2.2865   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397   -1.8313    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753   -2.3327   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  8 17  1  0
 17 18  2  0
 18  5  1  0
 15  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
 11 25  1  0
 14 26  1  0
 14 27  1  0
 15 28  1  1
 16 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -5.335   0.000   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18                                                       
CONECT   18   17    9                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0060861
HETATM    1  C1  UNL     1       6.138  -0.355  -0.570  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.758   0.256  -0.373  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.687   1.497  -0.279  1.00  0.00           O  
HETATM    4  N1  UNL     1       3.681  -0.631  -0.315  1.00  0.00           N  
HETATM    5  C3  UNL     1       2.316  -0.284  -0.139  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.868   1.007   0.000  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.516   1.265   0.169  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.410   0.253   0.202  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.832   0.599   0.385  1.00  0.00           C  
HETATM   10  N2  UNL     1      -2.154   1.831   0.508  1.00  0.00           N  
HETATM   11  N3  UNL     1      -3.469   2.283   0.686  1.00  0.00           N  
HETATM   12  C8  UNL     1      -4.470   1.279   0.728  1.00  0.00           C  
HETATM   13  O2  UNL     1      -5.670   1.631   0.657  1.00  0.00           O  
HETATM   14  C9  UNL     1      -4.166  -0.147   0.849  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.787  -0.521   0.412  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.900  -1.186  -0.959  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.019  -1.035   0.066  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.347  -1.304  -0.101  1.00  0.00           C  
HETATM   19  H1  UNL     1       6.226  -0.564  -1.647  1.00  0.00           H  
HETATM   20  H2  UNL     1       6.884   0.340  -0.170  1.00  0.00           H  
HETATM   21  H3  UNL     1       6.145  -1.296   0.037  1.00  0.00           H  
HETATM   22  H4  UNL     1       3.881  -1.671  -0.410  1.00  0.00           H  
HETATM   23  H5  UNL     1       2.570   1.860  -0.019  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.206   2.308   0.275  1.00  0.00           H  
HETATM   25  H7  UNL     1      -3.742   3.284   0.787  1.00  0.00           H  
HETATM   26  H8  UNL     1      -4.941  -0.712   0.256  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.366  -0.444   1.912  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.440  -1.339   1.109  1.00  0.00           H  
HETATM   29  H11 UNL     1      -3.870  -0.912  -1.423  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.080  -0.842  -1.630  1.00  0.00           H  
HETATM   31  H13 UNL     1      -2.880  -2.286  -0.889  1.00  0.00           H  
HETATM   32  H14 UNL     1      -0.740  -1.831   0.096  1.00  0.00           H  
HETATM   33  H15 UNL     1       1.675  -2.333  -0.209  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3    4
CONECT    4    5   22
CONECT    5    6    6   18
CONECT    6    7   23
CONECT    7    8    8   24
CONECT    8    9   17
CONECT    9   10   10   15
CONECT   10   11
CONECT   11   12   25
CONECT   12   13   13   14
CONECT   14   15   26   27
CONECT   15   16   28
CONECT   16   29   30   31
CONECT   17   18   18   32
CONECT   18   33
END

HMDB0060861
     RDKit          3D
OR-1896
 33 34  0  0  0  0  0  0  0  0999 V2000
    6.1375   -0.3553   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7585    0.2564   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6873    1.4972   -0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808   -0.6308   -0.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156   -0.2837   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    1.0072    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163    1.2653    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    0.2526    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317    0.5990    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543    1.8314    0.5077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689    2.2826    0.6861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698    1.2791    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704    1.6307    0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664   -0.1471    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -0.5205    0.4117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9005   -1.1859   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188   -1.0348    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -1.3038   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2263   -0.5640   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8844    0.3398   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454   -1.2961    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805   -1.6708   -0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    1.8596   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057    2.3078    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418    3.2836    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414   -0.7116    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3662   -0.4442    1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395   -1.3389    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698   -0.9124   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798   -0.8418   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -2.2865   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397   -1.8313    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753   -2.3327   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  8 17  1  0
 17 18  2  0
 18  5  1  0
 15  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
 11 25  1  0
 14 26  1  0
 14 27  1  0
 15 28  1  1
 16 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(R)-N-(4-(4-Methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)phenyl)acetamide	HMDB
N-(4-(4-Methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)phenyl)acetamide	HMDB

Chemical Formula

C₁₃H₁₅N₃O₂

Average Molecular Weight

245.2771

Monoisotopic Molecular Weight

245.116426739

IUPAC Name

N-{4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}acetamide

Traditional Name

N-{4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl}acetamide

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC(=O)NN=C1C1=CC=C(NC(C)=O)C=C1

InChI Identifier

InChI=1S/C13H15N3O2/c1-8-7-12(18)15-16-13(8)10-3-5-11(6-4-10)14-9(2)17/h3-6,8H,7H2,1-2H3,(H,14,17)(H,15,18)/t8-/m1/s1

InChI Key

GDZXNMWZXLDEKG-MRVPVSSYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Acetanilides

Alternative Parents

Substituents

Acetanilide
N-acetylarylamine
N-arylamide
Pyridazinone
Pyridazine
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
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 (HMDB: HMDB0060861)

Organ

Kidney (HMDB: HMDB0060861)
Liver (HMDB: HMDB0060861)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060861)

Cellular substructure

Cytoplasm (HMDB: HMDB0060861)

Source

Endogenous

Endogenous (HMDB: HMDB0060861)

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
Water Solubility	0.16 g/L	ALOGPS
logP	1.86	ALOGPS
logP	0.78	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.78	ChemAxon
pKa (Strongest Basic)	1.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.56 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.07 m³·mol⁻¹	ChemAxon
Polarizability	26.16 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	158.17	31661259
DarkChem	[M-H]-	157.603	31661259
DeepCCS	[M+H]+	158.571	30932474
DeepCCS	[M-H]-	156.175	30932474
DeepCCS	[M-2H]-	189.06	30932474
DeepCCS	[M+Na]+	164.563	30932474
AllCCS	[M+H]+	156.6	32859911
AllCCS	[M+H-H2O]+	152.7	32859911
AllCCS	[M+NH4]+	160.2	32859911
AllCCS	[M+Na]+	161.2	32859911
AllCCS	[M-H]-	160.8	32859911
AllCCS	[M+Na-2H]-	160.8	32859911
AllCCS	[M+HCOO]-	161.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
OR-1896	C[C@@H]1CC(=O)NN=C1C1=CC=C(NC(C)=O)C=C1	3234.8	Standard polar	33892256
OR-1896	C[C@@H]1CC(=O)NN=C1C1=CC=C(NC(C)=O)C=C1	2359.4	Standard non polar	33892256
OR-1896	C[C@@H]1CC(=O)NN=C1C1=CC=C(NC(C)=O)C=C1	2708.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
OR-1896,1TMS,isomer #1	CC(=O)NC1=CC=C(C2=NN([Si](C)(C)C)C(=O)C[C@H]2C)C=C1	2520.5	Semi standard non polar	33892256
OR-1896,1TMS,isomer #1	CC(=O)NC1=CC=C(C2=NN([Si](C)(C)C)C(=O)C[C@H]2C)C=C1	2539.6	Standard non polar	33892256
OR-1896,1TMS,isomer #1	CC(=O)NC1=CC=C(C2=NN([Si](C)(C)C)C(=O)C[C@H]2C)C=C1	3953.0	Standard polar	33892256
OR-1896,1TMS,isomer #2	CC(=O)N(C1=CC=C(C2=NNC(=O)C[C@H]2C)C=C1)[Si](C)(C)C	2410.3	Semi standard non polar	33892256
OR-1896,1TMS,isomer #2	CC(=O)N(C1=CC=C(C2=NNC(=O)C[C@H]2C)C=C1)[Si](C)(C)C	2457.4	Standard non polar	33892256
OR-1896,1TMS,isomer #2	CC(=O)N(C1=CC=C(C2=NNC(=O)C[C@H]2C)C=C1)[Si](C)(C)C	4080.6	Standard polar	33892256
OR-1896,2TMS,isomer #1	CC(=O)N(C1=CC=C(C2=NN([Si](C)(C)C)C(=O)C[C@H]2C)C=C1)[Si](C)(C)C	2286.1	Semi standard non polar	33892256
OR-1896,2TMS,isomer #1	CC(=O)N(C1=CC=C(C2=NN([Si](C)(C)C)C(=O)C[C@H]2C)C=C1)[Si](C)(C)C	2492.8	Standard non polar	33892256
OR-1896,2TMS,isomer #1	CC(=O)N(C1=CC=C(C2=NN([Si](C)(C)C)C(=O)C[C@H]2C)C=C1)[Si](C)(C)C	3668.3	Standard polar	33892256
OR-1896,1TBDMS,isomer #1	CC(=O)NC1=CC=C(C2=NN([Si](C)(C)C(C)(C)C)C(=O)C[C@H]2C)C=C1	2798.0	Semi standard non polar	33892256
OR-1896,1TBDMS,isomer #1	CC(=O)NC1=CC=C(C2=NN([Si](C)(C)C(C)(C)C)C(=O)C[C@H]2C)C=C1	2752.8	Standard non polar	33892256
OR-1896,1TBDMS,isomer #1	CC(=O)NC1=CC=C(C2=NN([Si](C)(C)C(C)(C)C)C(=O)C[C@H]2C)C=C1	3981.6	Standard polar	33892256
OR-1896,1TBDMS,isomer #2	CC(=O)N(C1=CC=C(C2=NNC(=O)C[C@H]2C)C=C1)[Si](C)(C)C(C)(C)C	2591.1	Semi standard non polar	33892256
OR-1896,1TBDMS,isomer #2	CC(=O)N(C1=CC=C(C2=NNC(=O)C[C@H]2C)C=C1)[Si](C)(C)C(C)(C)C	2703.9	Standard non polar	33892256
OR-1896,1TBDMS,isomer #2	CC(=O)N(C1=CC=C(C2=NNC(=O)C[C@H]2C)C=C1)[Si](C)(C)C(C)(C)C	4116.1	Standard polar	33892256
OR-1896,2TBDMS,isomer #1	CC(=O)N(C1=CC=C(C2=NN([Si](C)(C)C(C)(C)C)C(=O)C[C@H]2C)C=C1)[Si](C)(C)C(C)(C)C	2757.4	Semi standard non polar	33892256
OR-1896,2TBDMS,isomer #1	CC(=O)N(C1=CC=C(C2=NN([Si](C)(C)C(C)(C)C)C(=O)C[C@H]2C)C=C1)[Si](C)(C)C(C)(C)C	2929.8	Standard non polar	33892256
OR-1896,2TBDMS,isomer #1	CC(=O)N(C1=CC=C(C2=NN([Si](C)(C)C(C)(C)C)C(=O)C[C@H]2C)C=C1)[Si](C)(C)C(C)(C)C	3666.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - OR-1896 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ue9-2790000000-3e6e8be829eb83ee0b17	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - OR-1896 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 - OR-1896 10V, Positive-QTOF	splash10-0002-0190000000-5dcaaca52d6460a66429	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OR-1896 20V, Positive-QTOF	splash10-0f7a-1590000000-fd769509d66ce02b1272	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OR-1896 40V, Positive-QTOF	splash10-0007-6900000000-d378e4d877e3d2a5de94	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OR-1896 10V, Negative-QTOF	splash10-0006-0090000000-b969bf4966201398d185	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OR-1896 20V, Negative-QTOF	splash10-0006-9250000000-534b3155d91076b33c6e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OR-1896 40V, Negative-QTOF	splash10-0006-9520000000-57013c0c0dd6e0860f59	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OR-1896 10V, Positive-QTOF	splash10-0002-0090000000-e0bd480e402619351225	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OR-1896 20V, Positive-QTOF	splash10-0002-0290000000-838064352f1844090262	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OR-1896 40V, Positive-QTOF	splash10-009j-0910000000-1e14b62f4360cba03cec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OR-1896 10V, Negative-QTOF	splash10-0006-1090000000-81e40b1541dc8ce3e6b4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OR-1896 20V, Negative-QTOF	splash10-0006-3290000000-6ddc6ca086e91ee14001	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OR-1896 40V, Negative-QTOF	splash10-006x-3930000000-ad61862a244910c8ccfa	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

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	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9816296

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

Not Available

Showing metabocard for OR-1896 (HMDB0060861)

MOL for HMDB0060861 (OR-1896)

3D MOL for HMDB0060861 (OR-1896)

3D SDF for HMDB0060861 (OR-1896)

3D-SDF for HMDB0060861 (OR-1896)

PDB for HMDB0060861 (OR-1896)

3D PDB for HMDB0060861 (OR-1896)

SMILES for HMDB0060861 (OR-1896)

INCHI for HMDB0060861 (OR-1896)

Structure for HMDB0060861 (OR-1896)

3D Structure for HMDB0060861 (OR-1896)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra