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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:06:53 UTC

Update Date

2021-09-26 23:04:43 UTC

HMDB ID

HMDB0252259

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fimasartan

Description

Fimasartan belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Fimasartan is a drug which is used for the treatment of hypertension and heart failure [a20319]. Fimasartan possesses a half-life of 9 to 16 hours, appropriate for daily dosing. Fimasartan is rapidly absorbed and has minimal accumulation in the body 7 days after administration. Fimasartan is a moderately basic compound (based on its pKa). Collectively, fimasartain leads to a reduction in blood pressure and alleviation of hypertensive symptoms. In blocking the AT1 receptor, fimasartan inhibits vasoconstriction, favouring vasodilation. After ARB administration, mice showed improved prognosis after a myocardial infarcation, though further studies still need to be done to assess fimasartan's specific effects on decreasing cardiovascular damage. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fimasartan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fimasartan 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

  Mrv1572010291511062D          

 36 39  0  0  0  0            999 V2000
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M  END

HMDB0252259
     RDKit          3D
Fimasartan
 67 70  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1572010291511062D          

 36 39  0  0  0  0            999 V2000
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 33 34  2  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252259

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C27H31N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H,29,30,31,32)

> <INCHI_KEY>
AMEROGPZOLAFBN-UHFFFAOYSA-N

> <FORMULA>
C27H31N7OS

> <MOLECULAR_WEIGHT>
501.65

> <EXACT_MASS>
501.23107982

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
54.860285431597504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-butyl-4-methyl-6-oxo-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1,6-dihydropyrimidin-5-yl)-N,N-dimethylethanethioamide

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.208753043333333

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.373157547946803

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.232693908429037

> <JCHEM_PKA_STRONGEST_BASIC>
1.3383144650969439

> <JCHEM_POLAR_SURFACE_AREA>
90.37

> <JCHEM_REFRACTIVITY>
161.23540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-butyl-4-methyl-6-oxo-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pyrimidin-5-yl)-N,N-dimethylethanethioamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252259
     RDKit          3D
Fimasartan
 67 70  0  0  0  0  0  0  0  0999 V2000
   -2.1540    5.6957   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866    4.3144    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    3.8835   -1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165    2.5571   -1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    1.4291   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    1.6417   -0.3560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389    0.6942    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6068    1.0820    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486   -0.6035   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299   -1.6909    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9314   -2.0023   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768   -1.2826   -1.9426 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9513   -2.9179   -0.1571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0226   -3.2093   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9134   -3.5759    1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -0.8430   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -2.0484   -0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    0.1521   -1.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -0.2127   -1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -0.3096   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698   -1.3086   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934   -1.3259    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -0.3443    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109   -0.3546    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3218    0.5282    2.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4328    0.5970    3.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4845   -0.2272    2.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4025   -1.0985    1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2726   -1.1829    0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036   -2.1018   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629   -3.0570   -0.3869 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0549   -3.7697   -1.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9669   -3.3047   -2.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5018   -2.2833   -1.2711 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712    0.6648   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    0.6620   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392    5.6087   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959    6.2084    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031    6.2746   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    3.6815    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322    4.5102    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707    4.6567   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978    3.9180   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393    2.5743   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972    2.4026   -2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4481    0.5876    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7208    2.1955    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5652    0.7510    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146   -1.3455    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317   -2.5987    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2165   -2.3424   -1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9936   -3.3706   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7902   -4.0586   -1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5953   -4.4551    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2204   -2.9046    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627   -3.8957    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670    0.4955   -2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -1.2124   -2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -2.0863    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -2.1323    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986    1.1913    2.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248    1.2747    3.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3751   -0.1870    3.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2284   -1.7739    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6678   -1.7503   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    1.4730   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795    1.4624   -1.8459 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
  9 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 23 35  1  0
 35 36  2  0
 18  5  1  0
 36 20  1  0
 29 24  1  0
 34 30  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
 10 49  1  0
 10 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 22 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 34 65  1  0
 35 66  1  0
 36 67  1  0
M  END

HEADER    PROTEIN                                 29-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-OCT-15         0                                  
HETATM    1  N   UNK     0       4.670   5.367   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0      -1.998   4.575   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.001   3.037   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -0.664   2.265   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.670   3.038   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.670   4.586   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.669   5.346   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.665   0.725   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.671  -0.045   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.659  -1.588   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.993  -2.358   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.332  -1.588   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.325  -0.036   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.990   0.724   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.659  -2.355   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.659  -3.897   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.993  -4.665   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.331  -3.893   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.321  -2.341   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.992  -1.584   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.446  -4.845   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       1.966  -4.417   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       1.103  -5.689   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       2.048  -6.907   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       3.495  -6.383   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       2.008   2.263   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.331   2.268   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.666   3.032   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.004   2.263   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.331   3.035   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.668   6.886   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.002   5.363   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.334   4.593   0.000  0.00  0.00           C+0
HETATM   34  S   UNK     0       3.341   3.053   0.000  0.00  0.00           S+0
HETATM   35  C   UNK     0       6.008   4.600   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.666   6.907   0.000  0.00  0.00           C+0
CONECT    1   33   35   36                                                  
CONECT    2    7    3                                                       
CONECT    3    4   27    2                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6   26                                                  
CONECT    6    5    7   32                                                  
CONECT    7    6    2   31                                                  
CONECT    8    4    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   16   20   12                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   22   25   16                                                  
CONECT   22   23   21                                                       
CONECT   23   22   24                                                       
CONECT   24   25   23                                                       
CONECT   25   24   21                                                       
CONECT   26    5                                                            
CONECT   27    3   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31    7                                                            
CONECT   32    6   33                                                       
CONECT   33   32    1   34                                                  
CONECT   34   33                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0252259
HETATM    1  C1  UNL     1      -2.154   5.696  -0.045  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.487   4.314   0.060  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.185   3.883  -1.344  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.516   2.557  -1.484  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.342   1.429  -0.966  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.518   1.642  -0.356  1.00  0.00           N  
HETATM    7  C6  UNL     1      -3.339   0.694   0.114  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.607   1.082   0.796  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.949  -0.604  -0.040  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.830  -1.691   0.436  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.931  -2.002  -0.481  1.00  0.00           C  
HETATM   12  S1  UNL     1      -4.977  -1.283  -1.943  1.00  0.00           S  
HETATM   13  N2  UNL     1      -5.951  -2.918  -0.157  1.00  0.00           N  
HETATM   14  C11 UNL     1      -7.023  -3.209  -1.073  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.913  -3.576   1.126  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.743  -0.843  -0.664  1.00  0.00           C  
HETATM   17  O1  UNL     1      -1.415  -2.048  -0.794  1.00  0.00           O  
HETATM   18  N3  UNL     1      -0.949   0.152  -1.121  1.00  0.00           N  
HETATM   19  C14 UNL     1       0.268  -0.213  -1.763  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.482  -0.310  -0.969  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.770  -1.309  -0.075  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.993  -1.326   0.614  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.951  -0.344   0.421  1.00  0.00           C  
HETATM   24  C19 UNL     1       5.211  -0.355   1.155  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.322   0.528   2.237  1.00  0.00           C  
HETATM   26  C21 UNL     1       6.433   0.597   3.038  1.00  0.00           C  
HETATM   27  C22 UNL     1       7.484  -0.227   2.779  1.00  0.00           C  
HETATM   28  C23 UNL     1       7.402  -1.098   1.727  1.00  0.00           C  
HETATM   29  C24 UNL     1       6.273  -1.183   0.894  1.00  0.00           C  
HETATM   30  C25 UNL     1       6.304  -2.102  -0.229  1.00  0.00           C  
HETATM   31  N4  UNL     1       7.263  -3.057  -0.387  1.00  0.00           N  
HETATM   32  N5  UNL     1       7.055  -3.770  -1.454  1.00  0.00           N  
HETATM   33  N6  UNL     1       5.967  -3.305  -2.016  1.00  0.00           N  
HETATM   34  N7  UNL     1       5.502  -2.283  -1.271  1.00  0.00           N  
HETATM   35  C26 UNL     1       3.671   0.665  -0.476  1.00  0.00           C  
HETATM   36  C27 UNL     1       2.477   0.662  -1.134  1.00  0.00           C  
HETATM   37  H1  UNL     1      -3.139   5.609  -0.545  1.00  0.00           H  
HETATM   38  H2  UNL     1      -2.196   6.208   0.923  1.00  0.00           H  
HETATM   39  H3  UNL     1      -1.503   6.275  -0.755  1.00  0.00           H  
HETATM   40  H4  UNL     1      -2.168   3.682   0.620  1.00  0.00           H  
HETATM   41  H5  UNL     1      -0.532   4.510   0.604  1.00  0.00           H  
HETATM   42  H6  UNL     1      -0.471   4.657  -1.757  1.00  0.00           H  
HETATM   43  H7  UNL     1      -2.098   3.918  -1.978  1.00  0.00           H  
HETATM   44  H8  UNL     1       0.439   2.574  -0.895  1.00  0.00           H  
HETATM   45  H9  UNL     1      -0.297   2.403  -2.558  1.00  0.00           H  
HETATM   46  H10 UNL     1      -5.448   0.588   0.288  1.00  0.00           H  
HETATM   47  H11 UNL     1      -4.721   2.196   0.748  1.00  0.00           H  
HETATM   48  H12 UNL     1      -4.565   0.751   1.862  1.00  0.00           H  
HETATM   49  H13 UNL     1      -4.215  -1.345   1.441  1.00  0.00           H  
HETATM   50  H14 UNL     1      -3.232  -2.599   0.668  1.00  0.00           H  
HETATM   51  H15 UNL     1      -7.216  -2.342  -1.771  1.00  0.00           H  
HETATM   52  H16 UNL     1      -7.994  -3.371  -0.563  1.00  0.00           H  
HETATM   53  H17 UNL     1      -6.790  -4.059  -1.749  1.00  0.00           H  
HETATM   54  H18 UNL     1      -6.595  -4.455   1.111  1.00  0.00           H  
HETATM   55  H19 UNL     1      -6.220  -2.905   1.965  1.00  0.00           H  
HETATM   56  H20 UNL     1      -4.863  -3.896   1.305  1.00  0.00           H  
HETATM   57  H21 UNL     1       0.467   0.496  -2.631  1.00  0.00           H  
HETATM   58  H22 UNL     1       0.162  -1.212  -2.290  1.00  0.00           H  
HETATM   59  H23 UNL     1       1.048  -2.086   0.094  1.00  0.00           H  
HETATM   60  H24 UNL     1       3.190  -2.132   1.317  1.00  0.00           H  
HETATM   61  H25 UNL     1       4.499   1.191   2.462  1.00  0.00           H  
HETATM   62  H26 UNL     1       6.525   1.275   3.874  1.00  0.00           H  
HETATM   63  H27 UNL     1       8.375  -0.187   3.403  1.00  0.00           H  
HETATM   64  H28 UNL     1       8.228  -1.774   1.490  1.00  0.00           H  
HETATM   65  H29 UNL     1       4.668  -1.750  -1.517  1.00  0.00           H  
HETATM   66  H30 UNL     1       4.383   1.473  -0.677  1.00  0.00           H  
HETATM   67  H31 UNL     1       2.280   1.462  -1.846  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6    6   18
CONECT    6    7
CONECT    7    8    9    9
CONECT    8   46   47   48
CONECT    9   10   16
CONECT   10   11   49   50
CONECT   11   12   12   13
CONECT   13   14   15
CONECT   14   51   52   53
CONECT   15   54   55   56
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   57   58
CONECT   20   21   21   36
CONECT   21   22   59
CONECT   22   23   23   60
CONECT   23   24   35
CONECT   24   25   25   29
CONECT   25   26   61
CONECT   26   27   27   62
CONECT   27   28   63
CONECT   28   29   29   64
CONECT   29   30
CONECT   30   31   31   34
CONECT   31   32
CONECT   32   33   33
CONECT   33   34
CONECT   34   65
CONECT   35   36   36   66
CONECT   36   67
END

HMDB0252259
     RDKit          3D
Fimasartan
 67 70  0  0  0  0  0  0  0  0999 V2000
   -2.1540    5.6957   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866    4.3144    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    3.8835   -1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165    2.5571   -1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    1.4291   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    1.6417   -0.3560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389    0.6942    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6068    1.0820    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486   -0.6035   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299   -1.6909    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9314   -2.0023   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768   -1.2826   -1.9426 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9513   -2.9179   -0.1571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0226   -3.2093   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9134   -3.5759    1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -0.8430   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -2.0484   -0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    0.1521   -1.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -0.2127   -1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -0.3096   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698   -1.3086   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934   -1.3259    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -0.3443    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109   -0.3546    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3218    0.5282    2.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4328    0.5970    3.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4845   -0.2272    2.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4025   -1.0985    1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2726   -1.1829    0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036   -2.1018   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629   -3.0570   -0.3869 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0549   -3.7697   -1.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9669   -3.3047   -2.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5018   -2.2833   -1.2711 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712    0.6648   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    0.6620   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392    5.6087   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959    6.2084    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031    6.2746   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    3.6815    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322    4.5102    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707    4.6567   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978    3.9180   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393    2.5743   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972    2.4026   -2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4481    0.5876    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7208    2.1955    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5652    0.7510    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146   -1.3455    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317   -2.5987    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2165   -2.3424   -1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9936   -3.3706   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7902   -4.0586   -1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5953   -4.4551    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2204   -2.9046    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627   -3.8957    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670    0.4955   -2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -1.2124   -2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -2.0863    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -2.1323    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986    1.1913    2.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248    1.2747    3.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3751   -0.1870    3.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2284   -1.7739    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6678   -1.7503   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    1.4730   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795    1.4624   -1.8459 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
  9 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 23 35  1  0
 35 36  2  0
 18  5  1  0
 36 20  1  0
 29 24  1  0
 34 30  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
 10 49  1  0
 10 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 22 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 34 65  1  0
 35 66  1  0
 36 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
BR-a657	MeSH

Chemical Formula

C₂₇H₃₁N₇OS

Average Molecular Weight

501.65

Monoisotopic Molecular Weight

501.23107982

IUPAC Name

2-(2-butyl-4-methyl-6-oxo-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1,6-dihydropyrimidin-5-yl)-N,N-dimethylethanethioamide

Traditional Name

2-(2-butyl-4-methyl-6-oxo-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pyrimidin-5-yl)-N,N-dimethylethanethioamide

CAS Registry Number

Not Available

SMILES

CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1

InChI Identifier

InChI=1S/C27H31N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H,29,30,31,32)

InChI Key

AMEROGPZOLAFBN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Phenyltetrazole
Pyrimidone
Hydropyrimidine
Pyrimidine
Azole
Heteroaromatic compound
Tetrazole
Thioamide
Lactam
Azacycle
Organoheterocyclic compound
Thiocarboxylic acid amide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Thiocarbonyl 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 (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0252259)

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	4.09	ALOGPS
logP	4.21	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.23	ChemAxon
pKa (Strongest Basic)	1.34	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	90.37 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	161.24 m³·mol⁻¹	ChemAxon
Polarizability	54.86 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	212.375	30932474
DeepCCS	[M-H]-	209.98	30932474
DeepCCS	[M-2H]-	242.862	30932474
DeepCCS	[M+Na]+	218.288	30932474
AllCCS	[M+H]+	222.0	32859911
AllCCS	[M+H-H2O]+	220.2	32859911
AllCCS	[M+NH4]+	223.6	32859911
AllCCS	[M+Na]+	224.1	32859911
AllCCS	[M-H]-	218.4	32859911
AllCCS	[M+Na-2H]-	219.6	32859911
AllCCS	[M+HCOO]-	221.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fimasartan	CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1	5415.5	Standard polar	33892256
Fimasartan	CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1	4195.4	Standard non polar	33892256
Fimasartan	CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1	4742.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fimasartan,1TMS,isomer #1	CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2[Si](C)(C)C)C=C1	4384.1	Semi standard non polar	33892256
Fimasartan,1TMS,isomer #1	CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2[Si](C)(C)C)C=C1	4255.4	Standard non polar	33892256
Fimasartan,1TMS,isomer #1	CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2[Si](C)(C)C)C=C1	5798.9	Standard polar	33892256
Fimasartan,1TBDMS,isomer #1	CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2[Si](C)(C)C(C)(C)C)C=C1	4495.0	Semi standard non polar	33892256
Fimasartan,1TBDMS,isomer #1	CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2[Si](C)(C)C(C)(C)C)C=C1	4467.7	Standard non polar	33892256
Fimasartan,1TBDMS,isomer #1	CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2[Si](C)(C)C(C)(C)C)C=C1	5697.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fimasartan 10V, Positive-QTOF	splash10-0pb9-0030960000-dd2da35f51953b920d88	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fimasartan 20V, Positive-QTOF	splash10-052r-0041910000-d7d17a66270a0f8c0b7c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fimasartan 40V, Positive-QTOF	splash10-000i-2292300000-87b2a341718ec4d2e006	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fimasartan 10V, Negative-QTOF	splash10-0uxr-1141290000-aaa75614c4ae72f6104e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fimasartan 20V, Negative-QTOF	splash10-0gbi-6091640000-2dc2e62da582d11f5f1e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fimasartan 40V, Negative-QTOF	splash10-0ul9-5690000000-9f097c695a6f54d94514	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fimasartan 10V, Positive-QTOF	splash10-0udi-0010090000-94eb40fd5ce79a8edf80	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fimasartan 20V, Positive-QTOF	splash10-0zg0-0892710000-e7f60d4e8f8c0af615b3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fimasartan 40V, Positive-QTOF	splash10-0a4u-0691000000-bb24744f9b331ebec783	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fimasartan 10V, Negative-QTOF	splash10-0udi-0000090000-ea30f579697b5176d928	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fimasartan 20V, Negative-QTOF	splash10-0ab9-2122900000-4d9ce23aea33794c025d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fimasartan 40V, Negative-QTOF	splash10-0329-1950000000-9727206587cf26d4a1d1	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

DB09279

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

Fimasartan

METLIN ID

Not Available

PubChem Compound

9870652

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 Fimasartan (HMDB0252259)

MOL for HMDB0252259 (Fimasartan)

3D MOL for HMDB0252259 (Fimasartan)

3D SDF for HMDB0252259 (Fimasartan)

3D-SDF for HMDB0252259 (Fimasartan)

PDB for HMDB0252259 (Fimasartan)

3D PDB for HMDB0252259 (Fimasartan)

SMILES for HMDB0252259 (Fimasartan)

INCHI for HMDB0252259 (Fimasartan)

Structure for HMDB0252259 (Fimasartan)

3D Structure for HMDB0252259 (Fimasartan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra