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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:49:36 UTC

Update Date

2021-09-26 23:00:05 UTC

HMDB ID

HMDB0249319

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Temsavir

Description

Temsavir belongs to the class of organic compounds known as pyridyl-1,2,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,4-triazole ring. Based on a literature review a significant number of articles have been published on Temsavir. This compound has been identified in human blood as reported by (PMID: 31557052 ). Temsavir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Temsavir 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

  Mrv1652309112105492D          

 35 39  0  0  0  0            999 V2000
    4.1764    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464    2.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    3.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -1.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -4.0065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   -4.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092   -5.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502   -4.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -5.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -5.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -5.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018   -4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0249319
     RDKit          3D
Temsavir
 58 62  0  0  0  0  0  0  0  0999 V2000
    2.6415    4.2095    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519    2.8364    0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    1.8915    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634    2.2906    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225    1.3708    0.7178 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4863    0.0637    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5011   -0.9262    0.6313 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493   -2.0148    1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5901   -2.7274    1.2333 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3286   -2.0908    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6502   -2.5691   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6406   -0.9825   -0.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962   -0.3758    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -1.6077    0.1037 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   -1.4855   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -0.1556   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    0.3866   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509    1.6131   -0.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209   -0.4421   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -1.7020   -0.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    0.1028   -0.6453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601   -0.9048   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159   -0.1638   -1.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883    0.8646   -0.8899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5791    0.9146   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8421    2.0093    0.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6077   -0.0894   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4906   -1.4171   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5672   -2.3097   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7684   -1.8262    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9399   -0.5064    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8763    0.3421    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548    1.9877   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418    1.4962   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565    0.5605    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    4.4505    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346    4.7569    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    4.6063   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273    3.3525    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333   -2.2510    2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2443   -2.9825    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2816   -1.7358   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622   -3.3993   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -2.5008    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268   -2.3362   -0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168   -1.1947    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -1.7141   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6193   -0.7806   -2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599    0.3835   -2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457   -1.8269   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4400   -3.3518   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6227   -2.4772    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9073   -0.1270    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0404    1.3747    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7666    2.6214    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435    2.6019   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057    2.0474   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933    1.8396    0.4725 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 24 33  1  0
 33 34  1  0
 16 35  1  0
 35  3  1  0
 12  7  1  0
 35 13  2  0
 34 21  1  0
 32 27  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  8 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 14 44  1  0
 15 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 33 56  1  0
 34 57  1  0
 34 58  1  0
M  END

  Mrv1652309112105492D          

 35 39  0  0  0  0            999 V2000
    4.1764    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464    2.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    3.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -1.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -4.0065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   -4.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092   -5.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502   -4.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -5.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -5.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -5.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018   -4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249319

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CN=C(N2C=NC(C)=N2)C2=C1C(=CN2)C(=O)C(=O)N1CCN(CC1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3

> <INCHI_KEY>
QRPZBKAMSFHVRW-UHFFFAOYSA-N

> <FORMULA>
C24H23N7O4

> <MOLECULAR_WEIGHT>
473.493

> <EXACT_MASS>
473.181152249

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
49.4665583411069

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.0129933246666671

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.295751590226041

> <JCHEM_PKA_STRONGEST_BASIC>
1.6975508808134365

> <JCHEM_POLAR_SURFACE_AREA>
126.30999999999999

> <JCHEM_REFRACTIVITY>
128.72959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249319
     RDKit          3D
Temsavir
 58 62  0  0  0  0  0  0  0  0999 V2000
    2.6415    4.2095    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519    2.8364    0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    1.8915    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634    2.2906    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225    1.3708    0.7178 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4863    0.0637    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5011   -0.9262    0.6313 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493   -2.0148    1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5901   -2.7274    1.2333 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3286   -2.0908    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6502   -2.5691   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6406   -0.9825   -0.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962   -0.3758    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -1.6077    0.1037 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   -1.4855   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -0.1556   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    0.3866   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509    1.6131   -0.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209   -0.4421   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -1.7020   -0.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    0.1028   -0.6453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601   -0.9048   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159   -0.1638   -1.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883    0.8646   -0.8899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5791    0.9146   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8421    2.0093    0.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6077   -0.0894   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4906   -1.4171   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5672   -2.3097   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7684   -1.8262    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9399   -0.5064    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8763    0.3421    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548    1.9877   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418    1.4962   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565    0.5605    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    4.4505    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346    4.7569    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    4.6063   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273    3.3525    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333   -2.2510    2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2443   -2.9825    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2816   -1.7358   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622   -3.3993   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -2.5008    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268   -2.3362   -0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168   -1.1947    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -1.7141   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6193   -0.7806   -2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599    0.3835   -2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457   -1.8269   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4400   -3.3518   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6227   -2.4772    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9073   -0.1270    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0404    1.3747    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7666    2.6214    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435    2.6019   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057    2.0474   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933    1.8396    0.4725 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 24 33  1  0
 33 34  1  0
 16 35  1  0
 35  3  1  0
 12  7  1  0
 35 13  2  0
 34 21  1  0
 32 27  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  8 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 14 44  1  0
 15 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 33 56  1  0
 34 57  1  0
 34 58  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       7.796   7.466   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.891   6.220   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.367   4.755   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       6.121   3.850   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.875   4.755   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.351   6.220   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       7.454   1.540   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.340  -2.261   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.877  -3.085   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.383  -2.765   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       3.401  -4.550   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.432  -5.694   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.956  -7.159   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.449  -7.479   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.419  -6.334   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.895  -4.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.973  -8.943   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.004 -10.088   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.467  -9.264   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.009 -10.728   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.515 -11.048   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.546  -9.904   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.070  -8.439   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.563  -8.119   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   34                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   10   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0249319
HETATM    1  C1  UNL     1       2.642   4.210   0.475  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.452   2.836   0.316  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.456   1.892   0.393  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.763   2.291   0.646  1.00  0.00           C  
HETATM    5  N1  UNL     1       5.722   1.371   0.718  1.00  0.00           N  
HETATM    6  C4  UNL     1       5.486   0.064   0.557  1.00  0.00           C  
HETATM    7  N2  UNL     1       6.501  -0.926   0.631  1.00  0.00           N  
HETATM    8  C5  UNL     1       6.449  -2.015   1.432  1.00  0.00           C  
HETATM    9  N3  UNL     1       7.590  -2.727   1.233  1.00  0.00           N  
HETATM   10  C6  UNL     1       8.329  -2.091   0.329  1.00  0.00           C  
HETATM   11  C7  UNL     1       9.650  -2.569  -0.147  1.00  0.00           C  
HETATM   12  N4  UNL     1       7.641  -0.983  -0.030  1.00  0.00           N  
HETATM   13  C8  UNL     1       4.196  -0.376   0.303  1.00  0.00           C  
HETATM   14  N5  UNL     1       3.686  -1.608   0.104  1.00  0.00           N  
HETATM   15  C9  UNL     1       2.365  -1.485  -0.103  1.00  0.00           C  
HETATM   16  C10 UNL     1       1.980  -0.156  -0.042  1.00  0.00           C  
HETATM   17  C11 UNL     1       0.629   0.387  -0.213  1.00  0.00           C  
HETATM   18  O2  UNL     1       0.451   1.613  -0.122  1.00  0.00           O  
HETATM   19  C12 UNL     1      -0.521  -0.442  -0.485  1.00  0.00           C  
HETATM   20  O3  UNL     1      -0.364  -1.702  -0.585  1.00  0.00           O  
HETATM   21  N6  UNL     1      -1.817   0.103  -0.645  1.00  0.00           N  
HETATM   22  C13 UNL     1      -2.860  -0.905  -0.919  1.00  0.00           C  
HETATM   23  C14 UNL     1      -3.916  -0.164  -1.741  1.00  0.00           C  
HETATM   24  N7  UNL     1      -4.388   0.865  -0.890  1.00  0.00           N  
HETATM   25  C15 UNL     1      -5.579   0.915  -0.182  1.00  0.00           C  
HETATM   26  O4  UNL     1      -5.842   2.009   0.486  1.00  0.00           O  
HETATM   27  C16 UNL     1      -6.608  -0.089  -0.067  1.00  0.00           C  
HETATM   28  C17 UNL     1      -6.491  -1.417  -0.412  1.00  0.00           C  
HETATM   29  C18 UNL     1      -7.567  -2.310  -0.334  1.00  0.00           C  
HETATM   30  C19 UNL     1      -8.768  -1.826   0.104  1.00  0.00           C  
HETATM   31  C20 UNL     1      -8.940  -0.506   0.463  1.00  0.00           C  
HETATM   32  C21 UNL     1      -7.876   0.342   0.377  1.00  0.00           C  
HETATM   33  C22 UNL     1      -3.455   1.988  -0.711  1.00  0.00           C  
HETATM   34  C23 UNL     1      -2.042   1.496  -0.543  1.00  0.00           C  
HETATM   35  C24 UNL     1       3.156   0.561   0.219  1.00  0.00           C  
HETATM   36  H1  UNL     1       2.647   4.451   1.574  1.00  0.00           H  
HETATM   37  H2  UNL     1       1.735   4.757   0.083  1.00  0.00           H  
HETATM   38  H3  UNL     1       3.532   4.606  -0.025  1.00  0.00           H  
HETATM   39  H4  UNL     1       4.927   3.353   0.772  1.00  0.00           H  
HETATM   40  H5  UNL     1       5.633  -2.251   2.101  1.00  0.00           H  
HETATM   41  H6  UNL     1      10.244  -2.982   0.719  1.00  0.00           H  
HETATM   42  H7  UNL     1      10.282  -1.736  -0.544  1.00  0.00           H  
HETATM   43  H8  UNL     1       9.562  -3.399  -0.871  1.00  0.00           H  
HETATM   44  H9  UNL     1       4.240  -2.501   0.111  1.00  0.00           H  
HETATM   45  H10 UNL     1       1.727  -2.336  -0.287  1.00  0.00           H  
HETATM   46  H11 UNL     1      -3.317  -1.195   0.029  1.00  0.00           H  
HETATM   47  H12 UNL     1      -2.478  -1.714  -1.537  1.00  0.00           H  
HETATM   48  H13 UNL     1      -4.619  -0.781  -2.273  1.00  0.00           H  
HETATM   49  H14 UNL     1      -3.260   0.384  -2.525  1.00  0.00           H  
HETATM   50  H15 UNL     1      -5.546  -1.827  -0.715  1.00  0.00           H  
HETATM   51  H16 UNL     1      -7.440  -3.352  -0.616  1.00  0.00           H  
HETATM   52  H17 UNL     1      -9.623  -2.477   0.179  1.00  0.00           H  
HETATM   53  H18 UNL     1      -9.907  -0.127   0.814  1.00  0.00           H  
HETATM   54  H19 UNL     1      -8.040   1.375   0.665  1.00  0.00           H  
HETATM   55  H20 UNL     1      -3.767   2.621   0.140  1.00  0.00           H  
HETATM   56  H21 UNL     1      -3.544   2.602  -1.628  1.00  0.00           H  
HETATM   57  H22 UNL     1      -1.406   2.047  -1.289  1.00  0.00           H  
HETATM   58  H23 UNL     1      -1.693   1.840   0.472  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   35
CONECT    4    5   39
CONECT    5    6    6
CONECT    6    7   13
CONECT    7    8   12
CONECT    8    9    9   40
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   41   42   43
CONECT   13   14   35   35
CONECT   14   15   44
CONECT   15   16   16   45
CONECT   16   17   35
CONECT   17   18   18   19
CONECT   19   20   20   21
CONECT   21   22   34
CONECT   22   23   46   47
CONECT   23   24   48   49
CONECT   24   25   33
CONECT   25   26   26   27
CONECT   27   28   28   32
CONECT   28   29   50
CONECT   29   30   30   51
CONECT   30   31   52
CONECT   31   32   32   53
CONECT   32   54
CONECT   33   34   55   56
CONECT   34   57   58
END

HMDB0249319
     RDKit          3D
Temsavir
 58 62  0  0  0  0  0  0  0  0999 V2000
    2.6415    4.2095    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519    2.8364    0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    1.8915    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634    2.2906    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225    1.3708    0.7178 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4863    0.0637    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5011   -0.9262    0.6313 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493   -2.0148    1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5901   -2.7274    1.2333 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3286   -2.0908    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6502   -2.5691   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6406   -0.9825   -0.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9159   -0.1638   -1.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883    0.8646   -0.8899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5791    0.9146   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8421    2.0093    0.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6077   -0.0894   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4906   -1.4171   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5672   -2.3097   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7684   -1.8262    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9399   -0.5064    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8763    0.3421    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548    1.9877   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418    1.4962   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565    0.5605    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    4.4505    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6333   -2.2510    2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2443   -2.9825    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2816   -1.7358   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622   -3.3993   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -2.5008    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268   -2.3362   -0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6933    1.8396    0.4725 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
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 33 55  1  0
 33 56  1  0
 34 57  1  0
 34 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₂₃N₇O₄

Average Molecular Weight

473.493

Monoisotopic Molecular Weight

473.181152249

IUPAC Name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

Traditional Name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

CAS Registry Number

Not Available

SMILES

COC1=CN=C(N2C=NC(C)=N2)C2=C1C(=CN2)C(=O)C(=O)N1CCN(CC1)C(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3

InChI Key

QRPZBKAMSFHVRW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridyl-1,2,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,4-triazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridyltriazoles

Direct Parent

Pyridyl-1,2,4-triazoles

Alternative Parents

Substituents

Pyridyl-1,2,4-triazole
Benzamide
Benzoic acid or derivatives
Pyrrolopyridine
Benzoyl
Aryl ketone
Alkyl aryl ether
Monocyclic benzene moiety
1,4-diazinane
Piperazine
Benzenoid
Substituted pyrrole
Azole
Heteroaromatic compound
Pyrrole
Vinylogous amide
1,2,4-triazole
Tertiary carboxylic acid amide
Triazole
Ketone
Carboxamide group
Ether
Carboxylic acid derivative
Azacycle
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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: HMDB0249319)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.43	ALOGPS
logP	1.01	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	9.3	ChemAxon
pKa (Strongest Basic)	1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	126.31 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	128.73 m³·mol⁻¹	ChemAxon
Polarizability	49.47 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	207.332	30932474
DeepCCS	[M-H]-	204.937	30932474
DeepCCS	[M-2H]-	237.82	30932474
DeepCCS	[M+Na]+	213.245	30932474
AllCCS	[M+H]+	211.3	32859911
AllCCS	[M+H-H2O]+	209.3	32859911
AllCCS	[M+NH4]+	213.1	32859911
AllCCS	[M+Na]+	213.6	32859911
AllCCS	[M-H]-	204.3	32859911
AllCCS	[M+Na-2H]-	205.0	32859911
AllCCS	[M+HCOO]-	205.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Temsavir	COC1=CN=C(N2C=NC(C)=N2)C2=C1C(=CN2)C(=O)C(=O)N1CCN(CC1)C(=O)C1=CC=CC=C1	4353.4	Standard polar	33892256
Temsavir	COC1=CN=C(N2C=NC(C)=N2)C2=C1C(=CN2)C(=O)C(=O)N1CCN(CC1)C(=O)C1=CC=CC=C1	4082.7	Standard non polar	33892256
Temsavir	COC1=CN=C(N2C=NC(C)=N2)C2=C1C(=CN2)C(=O)C(=O)N1CCN(CC1)C(=O)C1=CC=CC=C1	4711.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Temsavir,1TMS,isomer #1	COC1=CN=C(N2C=NC(C)=N2)C2=C1C(C(=O)C(=O)N1CCN(C(=O)C3=CC=CC=C3)CC1)=CN2[Si](C)(C)C	4542.0	Semi standard non polar	33892256
Temsavir,1TMS,isomer #1	COC1=CN=C(N2C=NC(C)=N2)C2=C1C(C(=O)C(=O)N1CCN(C(=O)C3=CC=CC=C3)CC1)=CN2[Si](C)(C)C	3348.7	Standard non polar	33892256
Temsavir,1TMS,isomer #1	COC1=CN=C(N2C=NC(C)=N2)C2=C1C(C(=O)C(=O)N1CCN(C(=O)C3=CC=CC=C3)CC1)=CN2[Si](C)(C)C	5842.3	Standard polar	33892256
Temsavir,1TBDMS,isomer #1	COC1=CN=C(N2C=NC(C)=N2)C2=C1C(C(=O)C(=O)N1CCN(C(=O)C3=CC=CC=C3)CC1)=CN2[Si](C)(C)C(C)(C)C	4714.9	Semi standard non polar	33892256
Temsavir,1TBDMS,isomer #1	COC1=CN=C(N2C=NC(C)=N2)C2=C1C(C(=O)C(=O)N1CCN(C(=O)C3=CC=CC=C3)CC1)=CN2[Si](C)(C)C(C)(C)C	3497.2	Standard non polar	33892256
Temsavir,1TBDMS,isomer #1	COC1=CN=C(N2C=NC(C)=N2)C2=C1C(C(=O)C(=O)N1CCN(C(=O)C3=CC=CC=C3)CC1)=CN2[Si](C)(C)C(C)(C)C	5800.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Temsavir GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2942000000-7410b648f6da19f396ba	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Temsavir GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temsavir 10V, Positive-QTOF	splash10-00di-0020900000-1714e19e316b0772de35	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temsavir 20V, Positive-QTOF	splash10-05fr-0554900000-5d1ce0711271c1fef19a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temsavir 40V, Positive-QTOF	splash10-0a6r-7941600000-a1696121bd54ff52f194	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temsavir 10V, Negative-QTOF	splash10-00di-0000900000-c06b66efe1103a5f51ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temsavir 20V, Negative-QTOF	splash10-014i-0110900000-a38026a52874ff1c9a5c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temsavir 40V, Negative-QTOF	splash10-00xu-2792500000-09a5890895073e0857ca	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9492405

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11317439

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 Temsavir (HMDB0249319)

MOL for HMDB0249319 (Temsavir)

3D MOL for HMDB0249319 (Temsavir)

3D SDF for HMDB0249319 (Temsavir)

3D-SDF for HMDB0249319 (Temsavir)

PDB for HMDB0249319 (Temsavir)

3D PDB for HMDB0249319 (Temsavir)

SMILES for HMDB0249319 (Temsavir)

INCHI for HMDB0249319 (Temsavir)

Structure for HMDB0249319 (Temsavir)

3D Structure for HMDB0249319 (Temsavir)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra