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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:48:49 UTC

Update Date

2021-09-26 23:16:11 UTC

HMDB ID

HMDB0258945

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tezosentan

Description

Tezosentan belongs to the class of organic compounds known as pyridinylpyrimidines. Pyridinylpyrimidines are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond. Based on a literature review very few articles have been published on Tezosentan. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tezosentan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tezosentan 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


  Mrv0541 02231218172D          

 43 47  0  0  0  0            999 V2000
    5.9370    2.0792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    1.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    2.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645    1.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.6667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.6334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334   -3.3558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985   -3.3558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784   -4.1404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534   -4.1404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7949    4.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 42  1  0  0  0  0
 36 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 41  2  0  0  0  0
M  END

HMDB0258945
     RDKit          3D
Tezosentan
 70 74  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02231218172D          

 43 47  0  0  0  0            999 V2000
    5.9370    2.0792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0804   -0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2 26  1  0  0  0  0
  2 30  1  0  0  0  0
  5 27  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 43  1  0  0  0  0
  7 38  1  0  0  0  0
  8 25  1  0  0  0  0
  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 25  1  0  0  0  0
 10 28  2  0  0  0  0
 11 27  2  0  0  0  0
 11 28  1  0  0  0  0
 12 35  2  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  2  0  0  0  0
 14 16  2  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 34  1  0  0  0  0
 30 36  2  0  0  0  0
 31 35  1  0  0  0  0
 32 37  2  0  0  0  0
 33 38  1  0  0  0  0
 34 39  2  0  0  0  0
 35 42  1  0  0  0  0
 36 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258945

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=NC=C(C=C2)C(C)C)N=C(N=C1OCCO)C1=CC(=NC=C1)C1=NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C27H27N9O6S/c1-16(2)18-8-9-22(29-15-18)43(38,39)34-26-23(42-21-7-5-4-6-20(21)40-3)27(41-13-12-37)31-24(30-26)17-10-11-28-19(14-17)25-32-35-36-33-25/h4-11,14-16,37H,12-13H2,1-3H3,(H,30,31,34)(H,32,33,35,36)

> <INCHI_KEY>
TUYWTLTWNJOZNY-UHFFFAOYSA-N

> <FORMULA>
C27H27N9O6S

> <MOLECULAR_WEIGHT>
605.625

> <EXACT_MASS>
605.180500331

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
61.25317772816735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-1,2,3,4-tetrazol-5-yl)pyridin-4-yl]pyrimidin-4-yl]-5-(propan-2-yl)pyridine-2-sulfonamide

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
4.338025844333335

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.964334598622831

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.195184054673453

> <JCHEM_PKA_STRONGEST_BASIC>
2.110409574411459

> <JCHEM_POLAR_SURFACE_AREA>
200.11

> <JCHEM_REFRACTIVITY>
178.23279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tezosentan

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258945
     RDKit          3D
Tezosentan
 70 74  0  0  0  0  0  0  0  0999 V2000
   -0.1965    6.4978   -2.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    5.2460   -2.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811    4.5198   -2.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    5.0139   -3.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    4.2954   -4.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942    3.0808   -3.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    2.5598   -2.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    3.2827   -2.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    2.9027   -1.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    1.7423   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    0.5894   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267    0.6565   -2.0449 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -0.7303   -2.5859 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.0858   -1.8390   -2.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -0.3699   -3.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -1.2917   -1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804   -1.3750   -1.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066   -1.8204   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475   -2.2012    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919   -2.6882    1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -1.6917    1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907   -3.9740    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111   -2.1095    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040   -1.6662   -0.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591   -0.5059   -0.1464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731   -0.5299    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360   -1.7392    1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -1.7082    2.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494   -2.8037    3.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -3.9133    3.3705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396   -4.0107    2.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090   -5.2692    2.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498   -5.5370    1.0939 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853   -6.7706    1.2543 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278   -7.3102    2.3282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -6.3861    2.8356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -2.9159    1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357    0.5888    1.2755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165    1.7298    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343    2.8369    1.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    2.8301    2.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143    4.2093    2.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1741    4.2362    3.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740    6.9630   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    6.3476   -3.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968    7.1330   -2.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002    5.9759   -4.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    4.6840   -5.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981    2.4662   -4.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743    1.6044   -2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    1.5781   -2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449   -1.0762   -2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628   -1.8909   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7809   -2.9008    2.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739   -0.6431    1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9985   -1.8450    2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745   -1.8828    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3891   -3.7120   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3093   -4.5331    1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046   -4.5994    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -2.4055    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -0.7818    3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174   -2.7249    4.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -8.2811    2.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -2.9796    0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879    2.5476    3.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081    2.0945    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376    4.9887    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8897    4.4229    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494    3.7895    4.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  2  0
 11 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 31 37  2  0
 26 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  8  3  1  0
 39 10  2  0
 24 16  1  0
 37 27  1  0
 36 32  2  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  5 48  1  0
  6 49  1  0
  7 50  1  0
 12 51  1  0
 17 52  1  0
 18 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 28 62  1  0
 29 63  1  0
 35 64  1  0
 37 65  1  0
 41 66  1  0
 41 67  1  0
 42 68  1  0
 42 69  1  0
 43 70  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      11.082   3.881   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       7.081   1.571   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      11.852   2.547   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      10.312   5.215   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.081  -1.509   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.414   3.111   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.748  -5.359   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       9.748   3.111   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      13.750   3.881   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      11.082   0.801   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       9.748  -1.509   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      15.083  -3.049   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      14.996  -6.264   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      12.504  -6.264   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      14.520  -7.729   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      12.980  -7.729   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      16.417   6.961   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.083   6.191   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.417   8.501   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.751   6.191   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.416   4.651   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.750   6.961   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.083   4.651   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.416   6.191   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.748   1.571   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.415   0.801   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.415  -0.739   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.082  -0.739   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.416  -1.509   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.748   0.801   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.416  -3.049   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.750  -0.739   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.081  -3.049   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.414   1.571   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.750  -3.819   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.748  -0.739   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.083  -1.509   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.748  -3.819   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.080   0.801   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.414  -1.509   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.080  -0.739   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.750  -5.359   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.080   3.881   0.000  0.00  0.00           C+0
CONECT    1    3    4    8   21                                             
CONECT    2   26   30                                                       
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5   27   33                                                       
CONECT    6   34   43                                                       
CONECT    7   38                                                            
CONECT    8    1   25                                                       
CONECT    9   21   23                                                       
CONECT   10   25   28                                                       
CONECT   11   27   28                                                       
CONECT   12   35   37                                                       
CONECT   13   15   42                                                       
CONECT   14   16   42                                                       
CONECT   15   13   16                                                       
CONECT   16   14   15                                                       
CONECT   17   18   19   20                                                  
CONECT   18   17   22   23                                                  
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21    1    9   24                                                  
CONECT   22   18   24                                                       
CONECT   23    9   18                                                       
CONECT   24   21   22                                                       
CONECT   25    8   10   26                                                  
CONECT   26    2   25   27                                                  
CONECT   27    5   11   26                                                  
CONECT   28   10   11   29                                                  
CONECT   29   28   31   32                                                  
CONECT   30    2   34   36                                                  
CONECT   31   29   35                                                       
CONECT   32   29   37                                                       
CONECT   33    5   38                                                       
CONECT   34    6   30   39                                                  
CONECT   35   12   31   42                                                  
CONECT   36   30   40                                                       
CONECT   37   12   32                                                       
CONECT   38    7   33                                                       
CONECT   39   34   41                                                       
CONECT   40   36   41                                                       
CONECT   41   39   40                                                       
CONECT   42   13   14   35                                                  
CONECT   43    6                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0258945
HETATM    1  C1  UNL     1      -0.196   6.498  -2.854  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.550   5.246  -2.306  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.581   4.520  -2.874  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.259   5.014  -3.966  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.287   4.295  -4.536  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.594   3.081  -3.968  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.922   2.560  -2.863  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.898   3.283  -2.300  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.148   2.903  -1.217  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.284   1.742  -0.510  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.581   0.589  -0.894  1.00  0.00           C  
HETATM   12  N1  UNL     1       0.227   0.656  -2.045  1.00  0.00           N  
HETATM   13  S1  UNL     1       1.067  -0.730  -2.586  1.00  0.00           S  
HETATM   14  O3  UNL     1       0.086  -1.839  -2.848  1.00  0.00           O  
HETATM   15  O4  UNL     1       1.817  -0.370  -3.864  1.00  0.00           O  
HETATM   16  C10 UNL     1       2.221  -1.292  -1.394  1.00  0.00           C  
HETATM   17  C11 UNL     1       3.580  -1.375  -1.739  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.507  -1.820  -0.829  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.148  -2.201   0.449  1.00  0.00           C  
HETATM   20  C14 UNL     1       5.192  -2.688   1.415  1.00  0.00           C  
HETATM   21  C15 UNL     1       6.332  -1.692   1.482  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.791  -3.974   0.824  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.811  -2.109   0.760  1.00  0.00           C  
HETATM   24  N2  UNL     1       1.904  -1.666  -0.153  1.00  0.00           N  
HETATM   25  N3  UNL     1      -0.759  -0.506  -0.146  1.00  0.00           N  
HETATM   26  C18 UNL     1      -1.573  -0.530   0.933  1.00  0.00           C  
HETATM   27  C19 UNL     1      -1.736  -1.739   1.757  1.00  0.00           C  
HETATM   28  C20 UNL     1      -2.574  -1.708   2.852  1.00  0.00           C  
HETATM   29  C21 UNL     1      -2.749  -2.804   3.681  1.00  0.00           C  
HETATM   30  N4  UNL     1      -2.062  -3.913   3.371  1.00  0.00           N  
HETATM   31  C22 UNL     1      -1.240  -4.011   2.332  1.00  0.00           C  
HETATM   32  C23 UNL     1      -0.509  -5.269   2.088  1.00  0.00           C  
HETATM   33  N5  UNL     1       0.350  -5.537   1.094  1.00  0.00           N  
HETATM   34  N6  UNL     1       0.785  -6.771   1.254  1.00  0.00           N  
HETATM   35  N7  UNL     1       0.228  -7.310   2.328  1.00  0.00           N  
HETATM   36  N8  UNL     1      -0.564  -6.386   2.836  1.00  0.00           N  
HETATM   37  C24 UNL     1      -1.063  -2.916   1.502  1.00  0.00           C  
HETATM   38  N9  UNL     1      -2.236   0.589   1.275  1.00  0.00           N  
HETATM   39  C25 UNL     1      -2.117   1.730   0.585  1.00  0.00           C  
HETATM   40  O5  UNL     1      -2.834   2.837   1.006  1.00  0.00           O  
HETATM   41  C26 UNL     1      -3.688   2.830   2.122  1.00  0.00           C  
HETATM   42  C27 UNL     1      -4.314   4.209   2.270  1.00  0.00           C  
HETATM   43  O6  UNL     1      -5.174   4.236   3.375  1.00  0.00           O  
HETATM   44  H1  UNL     1       0.574   6.963  -2.199  1.00  0.00           H  
HETATM   45  H2  UNL     1       0.231   6.348  -3.891  1.00  0.00           H  
HETATM   46  H3  UNL     1      -1.097   7.133  -2.972  1.00  0.00           H  
HETATM   47  H4  UNL     1      -2.000   5.976  -4.403  1.00  0.00           H  
HETATM   48  H5  UNL     1      -3.827   4.684  -5.403  1.00  0.00           H  
HETATM   49  H6  UNL     1      -4.398   2.466  -4.372  1.00  0.00           H  
HETATM   50  H7  UNL     1      -3.174   1.604  -2.426  1.00  0.00           H  
HETATM   51  H8  UNL     1       0.299   1.578  -2.561  1.00  0.00           H  
HETATM   52  H9  UNL     1       3.845  -1.076  -2.735  1.00  0.00           H  
HETATM   53  H10 UNL     1       5.563  -1.891  -1.068  1.00  0.00           H  
HETATM   54  H11 UNL     1       4.781  -2.901   2.401  1.00  0.00           H  
HETATM   55  H12 UNL     1       5.974  -0.643   1.392  1.00  0.00           H  
HETATM   56  H13 UNL     1       6.998  -1.845   2.341  1.00  0.00           H  
HETATM   57  H14 UNL     1       6.974  -1.883   0.575  1.00  0.00           H  
HETATM   58  H15 UNL     1       6.389  -3.712  -0.053  1.00  0.00           H  
HETATM   59  H16 UNL     1       6.309  -4.533   1.609  1.00  0.00           H  
HETATM   60  H17 UNL     1       4.905  -4.599   0.535  1.00  0.00           H  
HETATM   61  H18 UNL     1       2.511  -2.406   1.757  1.00  0.00           H  
HETATM   62  H19 UNL     1      -3.098  -0.782   3.051  1.00  0.00           H  
HETATM   63  H20 UNL     1      -3.417  -2.725   4.523  1.00  0.00           H  
HETATM   64  H21 UNL     1       0.386  -8.281   2.701  1.00  0.00           H  
HETATM   65  H22 UNL     1      -0.408  -2.980   0.656  1.00  0.00           H  
HETATM   66  H23 UNL     1      -3.188   2.548   3.072  1.00  0.00           H  
HETATM   67  H24 UNL     1      -4.508   2.095   1.912  1.00  0.00           H  
HETATM   68  H25 UNL     1      -3.538   4.989   2.371  1.00  0.00           H  
HETATM   69  H26 UNL     1      -4.890   4.423   1.335  1.00  0.00           H  
HETATM   70  H27 UNL     1      -4.749   3.790   4.151  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   47
CONECT    5    6    6   48
CONECT    6    7   49
CONECT    7    8    8   50
CONECT    8    9
CONECT    9   10
CONECT   10   11   39   39
CONECT   11   12   25   25
CONECT   12   13   51
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   17   17   24
CONECT   17   18   52
CONECT   18   19   19   53
CONECT   19   20   23
CONECT   20   21   22   54
CONECT   21   55   56   57
CONECT   22   58   59   60
CONECT   23   24   24   61
CONECT   25   26
CONECT   26   27   38   38
CONECT   27   28   28   37
CONECT   28   29   62
CONECT   29   30   30   63
CONECT   30   31
CONECT   31   32   37   37
CONECT   32   33   36   36
CONECT   33   34   34
CONECT   34   35
CONECT   35   36   64
CONECT   37   65
CONECT   38   39
CONECT   39   40
CONECT   40   41
CONECT   41   42   66   67
CONECT   42   43   68   69
CONECT   43   70
END

HMDB0258945
     RDKit          3D
Tezosentan
 70 74  0  0  0  0  0  0  0  0999 V2000
   -0.1965    6.4978   -2.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    5.2460   -2.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811    4.5198   -2.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    5.0139   -3.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    4.2954   -4.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942    3.0808   -3.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    2.5598   -2.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    3.2827   -2.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    2.9027   -1.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    1.7423   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    0.5894   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267    0.6565   -2.0449 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -0.7303   -2.5859 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.0858   -1.8390   -2.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -0.3699   -3.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -1.2917   -1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804   -1.3750   -1.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066   -1.8204   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475   -2.2012    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919   -2.6882    1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -1.6917    1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907   -3.9740    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111   -2.1095    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040   -1.6662   -0.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591   -0.5059   -0.1464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731   -0.5299    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360   -1.7392    1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -1.7082    2.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494   -2.8037    3.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -3.9133    3.3705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396   -4.0107    2.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090   -5.2692    2.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498   -5.5370    1.0939 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853   -6.7706    1.2543 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278   -7.3102    2.3282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -6.3861    2.8356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -2.9159    1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357    0.5888    1.2755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165    1.7298    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343    2.8369    1.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    2.8301    2.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143    4.2093    2.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1741    4.2362    3.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740    6.9630   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    6.3476   -3.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968    7.1330   -2.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002    5.9759   -4.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    4.6840   -5.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981    2.4662   -4.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743    1.6044   -2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    1.5781   -2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449   -1.0762   -2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628   -1.8909   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7809   -2.9008    2.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739   -0.6431    1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9985   -1.8450    2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745   -1.8828    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3891   -3.7120   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3093   -4.5331    1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046   -4.5994    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -2.4055    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -0.7818    3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174   -2.7249    4.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -8.2811    2.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -2.9796    0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879    2.5476    3.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081    2.0945    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376    4.9887    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8897    4.4229    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494    3.7895    4.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  2  0
 11 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 31 37  2  0
 26 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  8  3  1  0
 39 10  2  0
 24 16  1  0
 37 27  1  0
 36 32  2  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  5 48  1  0
  6 49  1  0
  7 50  1  0
 12 51  1  0
 17 52  1  0
 18 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 28 62  1  0
 29 63  1  0
 35 64  1  0
 37 65  1  0
 41 66  1  0
 41 67  1  0
 42 68  1  0
 42 69  1  0
 43 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Isopropyl-pyridine-2-sulfonic acid 6-(2-hydroxy-ethoxy)-5-(2-methoxy-phenoxy)-2-(2-1H-tetrazol-5-yl--pyridin-4-yl)--pyrimidin-4-ylamide	MeSH
Veletri	MeSH

Chemical Formula

C₂₇H₂₇N₉O₆S

Average Molecular Weight

605.625

Monoisotopic Molecular Weight

605.180500331

IUPAC Name

N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-1,2,3,4-tetrazol-5-yl)pyridin-4-yl]pyrimidin-4-yl]-5-(propan-2-yl)pyridine-2-sulfonamide

Traditional Name

tezosentan

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=NC=C(C=C2)C(C)C)N=C(N=C1OCCO)C1=CC(=NC=C1)C1=NNN=N1

InChI Identifier

InChI=1S/C27H27N9O6S/c1-16(2)18-8-9-22(29-15-18)43(38,39)34-26-23(42-21-7-5-4-6-20(21)40-3)27(41-13-12-37)31-24(30-26)17-10-11-28-19(14-17)25-32-35-36-33-25/h4-11,14-16,37H,12-13H2,1-3H3,(H,30,31,34)(H,32,33,35,36)

InChI Key

TUYWTLTWNJOZNY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinylpyrimidines. Pyridinylpyrimidines are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyridinylpyrimidines

Alternative Parents

Substituents

Pyridinylpyrimidine
Diaryl ether
Pyridine-2-sulfonamide
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Pyridine
Imidolactam
Benzenoid
Organosulfonic acid amide
Azole
Heteroaromatic compound
Aminosulfonyl compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Tetrazole
Sulfonyl
Ether
Azacycle
Primary alcohol
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Alcohol
Organopnictogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.96	ALOGPS
logP	4.34	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	5.2	ChemAxon
pKa (Strongest Basic)	2.11	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	200.11 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	178.23 m³·mol⁻¹	ChemAxon
Polarizability	61.25 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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]+	225.27	30932474
DeepCCS	[M-H]-	223.07	30932474
DeepCCS	[M-2H]-	256.31	30932474
DeepCCS	[M+Na]+	231.183	30932474
AllCCS	[M+H]+	236.8	32859911
AllCCS	[M+H-H2O]+	235.4	32859911
AllCCS	[M+NH4]+	237.9	32859911
AllCCS	[M+Na]+	238.3	32859911
AllCCS	[M-H]-	224.9	32859911
AllCCS	[M+Na-2H]-	226.4	32859911
AllCCS	[M+HCOO]-	228.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tezosentan	COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=NC=C(C=C2)C(C)C)N=C(N=C1OCCO)C1=CC(=NC=C1)C1=NNN=N1	6518.2	Standard polar	33892256
Tezosentan	COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=NC=C(C=C2)C(C)C)N=C(N=C1OCCO)C1=CC(=NC=C1)C1=NNN=N1	4846.6	Standard non polar	33892256
Tezosentan	COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=NC=C(C=C2)C(C)C)N=C(N=C1OCCO)C1=CC(=NC=C1)C1=NNN=N1	5215.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tezosentan,2TMS,isomer #1	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C)N=C(C2=CC=NC(C3=N[NH]N=N3)=C2)N=C1N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C(C)C)C=N1	5021.0	Semi standard non polar	33892256
Tezosentan,2TMS,isomer #1	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C)N=C(C2=CC=NC(C3=N[NH]N=N3)=C2)N=C1N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C(C)C)C=N1	4616.3	Standard non polar	33892256
Tezosentan,2TMS,isomer #1	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C)N=C(C2=CC=NC(C3=N[NH]N=N3)=C2)N=C1N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C(C)C)C=N1	7379.3	Standard polar	33892256
Tezosentan,2TMS,isomer #2	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C)N=C(C2=CC=NC(C3=NN([Si](C)(C)C)N=N3)=C2)N=C1NS(=O)(=O)C1=CC=C(C(C)C)C=N1	5257.7	Semi standard non polar	33892256
Tezosentan,2TMS,isomer #2	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C)N=C(C2=CC=NC(C3=NN([Si](C)(C)C)N=N3)=C2)N=C1NS(=O)(=O)C1=CC=C(C(C)C)C=N1	4364.5	Standard non polar	33892256
Tezosentan,2TMS,isomer #2	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C)N=C(C2=CC=NC(C3=NN([Si](C)(C)C)N=N3)=C2)N=C1NS(=O)(=O)C1=CC=C(C(C)C)C=N1	7408.7	Standard polar	33892256
Tezosentan,2TMS,isomer #3	COC1=CC=CC=C1OC1=C(OCCO)N=C(C2=CC=NC(C3=NN([Si](C)(C)C)N=N3)=C2)N=C1N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C(C)C)C=N1	5121.8	Semi standard non polar	33892256
Tezosentan,2TMS,isomer #3	COC1=CC=CC=C1OC1=C(OCCO)N=C(C2=CC=NC(C3=NN([Si](C)(C)C)N=N3)=C2)N=C1N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C(C)C)C=N1	4635.4	Standard non polar	33892256
Tezosentan,2TMS,isomer #3	COC1=CC=CC=C1OC1=C(OCCO)N=C(C2=CC=NC(C3=NN([Si](C)(C)C)N=N3)=C2)N=C1N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C(C)C)C=N1	7386.4	Standard polar	33892256
Tezosentan,3TMS,isomer #1	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C)N=C(C2=CC=NC(C3=NN([Si](C)(C)C)N=N3)=C2)N=C1N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C(C)C)C=N1	5090.0	Semi standard non polar	33892256
Tezosentan,3TMS,isomer #1	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C)N=C(C2=CC=NC(C3=NN([Si](C)(C)C)N=N3)=C2)N=C1N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C(C)C)C=N1	4754.3	Standard non polar	33892256
Tezosentan,3TMS,isomer #1	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C)N=C(C2=CC=NC(C3=NN([Si](C)(C)C)N=N3)=C2)N=C1N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C(C)C)C=N1	6969.1	Standard polar	33892256
Tezosentan,2TBDMS,isomer #1	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C(C)(C)C)N=C(C2=CC=NC(C3=N[NH]N=N3)=C2)N=C1N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(C(C)C)C=N1	5310.5	Semi standard non polar	33892256
Tezosentan,2TBDMS,isomer #1	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C(C)(C)C)N=C(C2=CC=NC(C3=N[NH]N=N3)=C2)N=C1N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(C(C)C)C=N1	5047.7	Standard non polar	33892256
Tezosentan,2TBDMS,isomer #1	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C(C)(C)C)N=C(C2=CC=NC(C3=N[NH]N=N3)=C2)N=C1N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(C(C)C)C=N1	7209.3	Standard polar	33892256
Tezosentan,2TBDMS,isomer #2	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C(C)(C)C)N=C(C2=CC=NC(C3=NN([Si](C)(C)C(C)(C)C)N=N3)=C2)N=C1NS(=O)(=O)C1=CC=C(C(C)C)C=N1	5466.4	Semi standard non polar	33892256
Tezosentan,2TBDMS,isomer #2	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C(C)(C)C)N=C(C2=CC=NC(C3=NN([Si](C)(C)C(C)(C)C)N=N3)=C2)N=C1NS(=O)(=O)C1=CC=C(C(C)C)C=N1	4797.9	Standard non polar	33892256
Tezosentan,2TBDMS,isomer #2	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C(C)(C)C)N=C(C2=CC=NC(C3=NN([Si](C)(C)C(C)(C)C)N=N3)=C2)N=C1NS(=O)(=O)C1=CC=C(C(C)C)C=N1	7203.4	Standard polar	33892256
Tezosentan,2TBDMS,isomer #3	COC1=CC=CC=C1OC1=C(OCCO)N=C(C2=CC=NC(C3=NN([Si](C)(C)C(C)(C)C)N=N3)=C2)N=C1N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(C(C)C)C=N1	5367.7	Semi standard non polar	33892256
Tezosentan,2TBDMS,isomer #3	COC1=CC=CC=C1OC1=C(OCCO)N=C(C2=CC=NC(C3=NN([Si](C)(C)C(C)(C)C)N=N3)=C2)N=C1N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(C(C)C)C=N1	5053.8	Standard non polar	33892256
Tezosentan,2TBDMS,isomer #3	COC1=CC=CC=C1OC1=C(OCCO)N=C(C2=CC=NC(C3=NN([Si](C)(C)C(C)(C)C)N=N3)=C2)N=C1N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(C(C)C)C=N1	7127.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tezosentan GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tezosentan GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tezosentan GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tezosentan GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tezosentan GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tezosentan GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	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 - Tezosentan 10V, Positive-QTOF	splash10-0bt9-1530597000-08ac8412fef62d7d3be6	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tezosentan 20V, Positive-QTOF	splash10-00di-2912410000-f0d7b8a5c25a5e4d8994	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tezosentan 40V, Positive-QTOF	splash10-0f6t-9724100000-c3964eb864da3b28069e	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tezosentan 10V, Negative-QTOF	splash10-0udi-6800179000-952f912ce991b1c0b2fa	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tezosentan 20V, Negative-QTOF	splash10-01rl-2922110000-4b1a374809125d8a13c5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tezosentan 40V, Negative-QTOF	splash10-004j-2479000000-016c1a7e93313d217329	2017-07-26	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

DB06558

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

133242

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tezosentan

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Tezosentan (HMDB0258945)

MOL for HMDB0258945 (Tezosentan)

3D MOL for HMDB0258945 (Tezosentan)

3D SDF for HMDB0258945 (Tezosentan)

3D-SDF for HMDB0258945 (Tezosentan)

PDB for HMDB0258945 (Tezosentan)

3D PDB for HMDB0258945 (Tezosentan)

SMILES for HMDB0258945 (Tezosentan)

INCHI for HMDB0258945 (Tezosentan)

Structure for HMDB0258945 (Tezosentan)

3D Structure for HMDB0258945 (Tezosentan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra