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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 19:52:14 UTC

Update Date

2021-09-24 19:52:14 UTC

HMDB ID

HMDB0304846

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tepotinib

Description

3-{1-[(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}phenyl)methyl]-6-oxo-1,6-dihydropyridazin-3-yl}benzonitrile belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group. Based on a literature review very few articles have been published on 3-{1-[(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}phenyl)methyl]-6-oxo-1,6-dihydropyridazin-3-yl}benzonitrile.

Structure

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


  Mrv1652309242121522D          

 37 41  0  0  0  0            999 V2000
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 37  1  0  0  0  0
M  END

HMDB0304846
     RDKit          3D
Tepotinib
 65 69  0  0  0  0  0  0  0  0999 V2000
    8.8044    1.8786   -1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309242121522D          

 37 41  0  0  0  0            999 V2000
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304846

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC(COC2=CN=C(N=C2)C2=CC(CN3N=C(C=CC3=O)C3=CC(=CC=C3)C#N)=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3

> <INCHI_KEY>
AHYMHWXQRWRBKT-UHFFFAOYSA-N

> <FORMULA>
C29H28N6O2

> <MOLECULAR_WEIGHT>
492.583

> <EXACT_MASS>
492.227374166

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
53.995906006786015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{1-[(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}phenyl)methyl]-6-oxo-1,6-dihydropyridazin-3-yl}benzonitrile

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.996021434000001

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.134353748695272

> <JCHEM_POLAR_SURFACE_AREA>
94.71000000000001

> <JCHEM_REFRACTIVITY>
154.7419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{1-[(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}phenyl)methyl]-6-oxopyridazin-3-yl}benzonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304846
     RDKit          3D
Tepotinib
 65 69  0  0  0  0  0  0  0  0999 V2000
    8.8044    1.8786   -1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1926    0.6196   -1.1998 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5103    0.0411    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880    0.2497    1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738    0.0115    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7986   -1.4406    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524   -1.7578   -0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989   -1.6398    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -2.0887   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -1.9979    0.0737 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6354   -1.4972    1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649   -1.4341    1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334   -0.9201    2.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636   -0.8735    3.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159   -1.3414    2.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759   -1.8673    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556   -2.3531    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669   -1.3075   -0.6523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6702   -0.5277   -0.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1652    0.4545   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2844    1.2796   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8084    1.0060    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8633    1.7374    1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4440    2.7648    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9335    3.0394   -0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5147    4.1010   -1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9696    4.9542   -2.2370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8613    2.2897   -1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6110    0.6810   -2.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5538   -0.1242   -2.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1180   -1.0977   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477   -1.8175   -2.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -1.8945    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -1.0695    2.0487 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304   -1.1297    1.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8225    0.8418   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8434    0.4860   -1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4507    2.1380   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1172    2.6932   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5165    1.7586   -2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7398   -1.0344   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    0.4966    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6734   -0.5322    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5761    1.2250    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4119    0.4036    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9277   -1.9301    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5753   -1.9235   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888   -2.5048   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -0.5557    3.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421   -0.4687    4.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514   -1.2979    2.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021   -2.7901    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7891   -3.1625   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3643    0.1989    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2787    1.5338    2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2686    3.3180    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4886    2.5356   -2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9822    1.4656   -2.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1135    0.0457   -3.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327   -2.2965   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099   -0.7812    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9705    1.8961   -0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    0.6429   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826   -0.5254   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6969    1.1951   -2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  3  0
 25 28  2  0
 20 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 16 33  2  0
 11 34  1  0
 34 35  2  0
  5 36  1  0
 36 37  1  0
 37  2  1  0
 35  8  1  0
 33 12  1  0
 31 18  1  0
 28 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  9 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 17 52  1  0
 17 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 33 60  1  0
 35 61  1  0
 36 62  1  0
 36 63  1  0
 37 64  1  0
 37 65  1  0
M  END

HEADER    PROTEIN                                 24-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-21         0                                  
HETATM    1  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -10.669 -13.860   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.336 -19.250   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -9.336 -20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -8.002 -23.100   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0     -10.669 -23.100   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002 -27.720   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668 -28.490   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -6.668 -30.030   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      -5.335 -30.800   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -5.335 -32.340   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668 -33.110   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002 -32.340   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002 -30.800   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -9.336 -30.030   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.001 -33.110   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667 -32.340   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334 -33.110   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334 -34.650   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667 -35.420   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001 -34.650   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000 -32.340   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       1.334 -31.570   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -9.336 -28.490   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.669 -27.720   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   36                                                  
CONECT    6    5    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   35                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   33                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   20   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   27   32                                                       
CONECT   32   31                                                            
CONECT   33   16   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   14                                                       
CONECT   36    5   37                                                       
CONECT   37   36    2                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0304846
HETATM    1  C1  UNL     1       8.804   1.879  -1.472  1.00  0.00           C  
HETATM    2  N1  UNL     1       8.193   0.620  -1.200  1.00  0.00           N  
HETATM    3  C2  UNL     1       8.510   0.041   0.056  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.488   0.250   1.130  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.074   0.011   0.640  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.799  -1.441   0.415  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.552  -1.758  -0.029  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.299  -1.640   0.459  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.237  -2.089  -0.359  1.00  0.00           C  
HETATM   10  N2  UNL     1       0.980  -1.998   0.074  1.00  0.00           N  
HETATM   11  C8  UNL     1       0.635  -1.497   1.265  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.765  -1.434   1.661  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.133  -0.920   2.887  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.464  -0.873   3.234  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.416  -1.341   2.352  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.076  -1.867   1.105  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.156  -2.353   0.209  1.00  0.00           C  
HETATM   18  N3  UNL     1      -4.667  -1.307  -0.652  1.00  0.00           N  
HETATM   19  N4  UNL     1      -5.670  -0.528  -0.306  1.00  0.00           N  
HETATM   20  C15 UNL     1      -6.165   0.454  -1.089  1.00  0.00           C  
HETATM   21  C16 UNL     1      -7.284   1.280  -0.632  1.00  0.00           C  
HETATM   22  C17 UNL     1      -7.808   1.006   0.635  1.00  0.00           C  
HETATM   23  C18 UNL     1      -8.863   1.737   1.140  1.00  0.00           C  
HETATM   24  C19 UNL     1      -9.444   2.765   0.421  1.00  0.00           C  
HETATM   25  C20 UNL     1      -8.934   3.039  -0.827  1.00  0.00           C  
HETATM   26  C21 UNL     1      -9.515   4.101  -1.600  1.00  0.00           C  
HETATM   27  N5  UNL     1      -9.970   4.954  -2.237  1.00  0.00           N  
HETATM   28  C22 UNL     1      -7.861   2.290  -1.330  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.611   0.681  -2.329  1.00  0.00           C  
HETATM   30  C24 UNL     1      -4.554  -0.124  -2.720  1.00  0.00           C  
HETATM   31  C25 UNL     1      -4.118  -1.098  -1.857  1.00  0.00           C  
HETATM   32  O2  UNL     1      -3.148  -1.817  -2.247  1.00  0.00           O  
HETATM   33  C26 UNL     1      -1.742  -1.895   0.801  1.00  0.00           C  
HETATM   34  N6  UNL     1       1.633  -1.069   2.049  1.00  0.00           N  
HETATM   35  C27 UNL     1       2.930  -1.130   1.678  1.00  0.00           C  
HETATM   36  C28 UNL     1       5.823   0.842  -0.601  1.00  0.00           C  
HETATM   37  C29 UNL     1       6.843   0.486  -1.628  1.00  0.00           C  
HETATM   38  H1  UNL     1       9.451   2.138  -0.590  1.00  0.00           H  
HETATM   39  H2  UNL     1       8.117   2.693  -1.715  1.00  0.00           H  
HETATM   40  H3  UNL     1       9.517   1.759  -2.330  1.00  0.00           H  
HETATM   41  H4  UNL     1       8.740  -1.034  -0.100  1.00  0.00           H  
HETATM   42  H5  UNL     1       9.469   0.497   0.414  1.00  0.00           H  
HETATM   43  H6  UNL     1       7.673  -0.532   1.914  1.00  0.00           H  
HETATM   44  H7  UNL     1       7.576   1.225   1.632  1.00  0.00           H  
HETATM   45  H8  UNL     1       5.412   0.404   1.419  1.00  0.00           H  
HETATM   46  H9  UNL     1       5.928  -1.930   1.436  1.00  0.00           H  
HETATM   47  H10 UNL     1       6.575  -1.924  -0.230  1.00  0.00           H  
HETATM   48  H11 UNL     1       2.489  -2.505  -1.343  1.00  0.00           H  
HETATM   49  H12 UNL     1      -0.355  -0.556   3.567  1.00  0.00           H  
HETATM   50  H13 UNL     1      -2.742  -0.469   4.196  1.00  0.00           H  
HETATM   51  H14 UNL     1      -4.451  -1.298   2.638  1.00  0.00           H  
HETATM   52  H15 UNL     1      -5.002  -2.790   0.781  1.00  0.00           H  
HETATM   53  H16 UNL     1      -3.789  -3.162  -0.471  1.00  0.00           H  
HETATM   54  H17 UNL     1      -7.364   0.199   1.219  1.00  0.00           H  
HETATM   55  H18 UNL     1      -9.279   1.534   2.124  1.00  0.00           H  
HETATM   56  H19 UNL     1     -10.269   3.318   0.845  1.00  0.00           H  
HETATM   57  H20 UNL     1      -7.489   2.536  -2.313  1.00  0.00           H  
HETATM   58  H21 UNL     1      -5.982   1.466  -2.993  1.00  0.00           H  
HETATM   59  H22 UNL     1      -4.114   0.046  -3.689  1.00  0.00           H  
HETATM   60  H23 UNL     1      -1.433  -2.296  -0.159  1.00  0.00           H  
HETATM   61  H24 UNL     1       3.710  -0.781   2.360  1.00  0.00           H  
HETATM   62  H25 UNL     1       5.971   1.896  -0.315  1.00  0.00           H  
HETATM   63  H26 UNL     1       4.824   0.643  -0.988  1.00  0.00           H  
HETATM   64  H27 UNL     1       6.683  -0.525  -2.071  1.00  0.00           H  
HETATM   65  H28 UNL     1       6.697   1.195  -2.494  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   37
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6   36   45
CONECT    6    7   46   47
CONECT    7    8
CONECT    8    9    9   35
CONECT    9   10   48
CONECT   10   11   11
CONECT   11   12   34
CONECT   12   13   13   33
CONECT   13   14   49
CONECT   14   15   15   50
CONECT   15   16   51
CONECT   16   17   33   33
CONECT   17   18   52   53
CONECT   18   19   31
CONECT   19   20   20
CONECT   20   21   29
CONECT   21   22   22   28
CONECT   22   23   54
CONECT   23   24   24   55
CONECT   24   25   56
CONECT   25   26   28   28
CONECT   26   27   27   27
CONECT   28   57
CONECT   29   30   30   58
CONECT   30   31   59
CONECT   31   32   32
CONECT   33   60
CONECT   34   35   35
CONECT   35   61
CONECT   36   37   62   63
CONECT   37   64   65
END

HMDB0304846
     RDKit          3D
Tepotinib
 65 69  0  0  0  0  0  0  0  0999 V2000
    8.8044    1.8786   -1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1926    0.6196   -1.1998 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5103    0.0411    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880    0.2497    1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738    0.0115    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7986   -1.4406    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524   -1.7578   -0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989   -1.6398    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -2.0887   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -1.9979    0.0737 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6354   -1.4972    1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649   -1.4341    1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334   -0.9201    2.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636   -0.8735    3.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159   -1.3414    2.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759   -1.8673    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556   -2.3531    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669   -1.3075   -0.6523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6702   -0.5277   -0.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1652    0.4545   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2844    1.2796   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8084    1.0060    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8633    1.7374    1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4440    2.7648    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9335    3.0394   -0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5147    4.1010   -1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9696    4.9542   -2.2370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8613    2.2897   -1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6110    0.6810   -2.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5538   -0.1242   -2.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1180   -1.0977   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477   -1.8175   -2.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -1.8945    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -1.0695    2.0487 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304   -1.1297    1.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8225    0.8418   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8434    0.4860   -1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4507    2.1380   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1172    2.6932   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5165    1.7586   -2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7398   -1.0344   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    0.4966    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6734   -0.5322    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5761    1.2250    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4119    0.4036    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9277   -1.9301    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5753   -1.9235   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888   -2.5048   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -0.5557    3.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421   -0.4687    4.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514   -1.2979    2.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021   -2.7901    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7891   -3.1625   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3643    0.1989    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2787    1.5338    2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2686    3.3180    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4886    2.5356   -2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9822    1.4656   -2.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1135    0.0457   -3.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327   -2.2965   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099   -0.7812    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9705    1.8961   -0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    0.6429   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826   -0.5254   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6969    1.1951   -2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  3  0
 25 28  2  0
 20 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 16 33  2  0
 11 34  1  0
 34 35  2  0
  5 36  1  0
 36 37  1  0
 37  2  1  0
 35  8  1  0
 33 12  1  0
 31 18  1  0
 28 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  9 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 17 52  1  0
 17 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 33 60  1  0
 35 61  1  0
 36 62  1  0
 36 63  1  0
 37 64  1  0
 37 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(1-(3-(5-((1-Methyl-4-piperidinyl)methoxy)-2-pyrimidinyl)benzyl)-6-oxo-1,6-dihydro-3-pyridazinyl)benzonitrile	MeSH
Tepmetko	MeSH

Chemical Formula

C₂₉H₂₈N₆O₂

Average Molecular Weight

492.583

Monoisotopic Molecular Weight

492.227374166

IUPAC Name

3-{1-[(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}phenyl)methyl]-6-oxo-1,6-dihydropyridazin-3-yl}benzonitrile

Traditional Name

3-{1-[(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}phenyl)methyl]-6-oxopyridazin-3-yl}benzonitrile

CAS Registry Number

Not Available

SMILES

CN1CCC(COC2=CN=C(N=C2)C2=CC(CN3N=C(C=CC3=O)C3=CC(=CC=C3)C#N)=CC=C2)CC1

InChI Identifier

InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3

InChI Key

AHYMHWXQRWRBKT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyridazines and derivatives

Direct Parent

Phenylpyridazines

Alternative Parents

Substituents

Phenylpyridazine
Benzonitrile
Alkyl aryl ether
Pyridazinone
Monocyclic benzene moiety
Piperidine
Pyrimidine
Benzenoid
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Lactam
Nitrile
Carbonitrile
Ether
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	3.64	ALOGPS
logP	4	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	9.13	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	94.71 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	154.74 m³·mol⁻¹	ChemAxon
Polarizability	54 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	218.434	32859911
AllCCS	[M+H-H2O]+	216.641	32859911
AllCCS	[M+Na]+	220.533	32859911
AllCCS	[M+NH4]+	220.069	32859911
AllCCS	[M-H]-	210.431	32859911
AllCCS	[M+Na-2H]-	211.451	32859911
AllCCS	[M+HCOO]-	212.722	32859911
DeepCCS	[M+H]+	215.68	30932474
DeepCCS	[M-H]-	213.285	30932474
DeepCCS	[M-2H]-	246.168	30932474
DeepCCS	[M+Na]+	221.593	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tepotinib 10V, Positive-QTOF	splash10-0006-0000900000-2b650d56b31fad092a9f	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tepotinib 20V, Positive-QTOF	splash10-0006-0010900000-7eb7b0690ddc1105e221	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tepotinib 40V, Positive-QTOF	splash10-000i-0912300000-f0b5f8b77b1db1e38063	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tepotinib 10V, Negative-QTOF	splash10-001l-0009600000-b9f15234831ea4171708	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tepotinib 20V, Negative-QTOF	splash10-01ox-0012900000-c33711c96df7a667d7f5	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tepotinib 40V, Negative-QTOF	splash10-0f7k-0908100000-3a82d64c97328f4b9d10	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

28637823

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

Not Available

Showing metabocard for Tepotinib (HMDB0304846)

MOL for HMDB0304846 (Tepotinib)

3D MOL for HMDB0304846 (Tepotinib)

3D SDF for HMDB0304846 (Tepotinib)

3D-SDF for HMDB0304846 (Tepotinib)

PDB for HMDB0304846 (Tepotinib)

3D PDB for HMDB0304846 (Tepotinib)

SMILES for HMDB0304846 (Tepotinib)

INCHI for HMDB0304846 (Tepotinib)

Structure for HMDB0304846 (Tepotinib)

3D Structure for HMDB0304846 (Tepotinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra