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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:41:25 UTC

Update Date

2021-09-26 23:00:53 UTC

HMDB ID

HMDB0249805

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

Description

N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine, also known as 8-(4-methanesulphonylphenyl)-N-[3-(4-methylpiperazin-1-yl)phenyl]-2H,3H-[1,2,4]triazolo[1,5-a]pyridin-2-imine, belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review very few articles have been published on N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(3-(4-methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine 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

  Mrv1652309112108412D          

 33 37  0  0  0  0            999 V2000
    1.0663    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    3.5889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -4.8229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END

HMDB0249805
     RDKit          3D
N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]tria...
 59 63  0  0  0  0  0  0  0  0999 V2000
   -7.7479    1.4302   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6090    0.5434   -1.5637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7719   -0.6833   -0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2181   -0.6464    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7943   -0.3974    0.4575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -0.9436    1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619   -1.6176    2.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4162   -2.1081    3.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -1.9445    3.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947   -1.2561    2.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933   -1.1383    1.9593 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412   -0.6050    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950   -0.4532    0.6353 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    0.0840   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    0.4378   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515    0.2601   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7141    0.6239    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687    0.4578    1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0160   -0.0772    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034   -0.2790    1.1721 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.6173    1.1565    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3866   -0.5693    2.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -1.4555    0.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7592   -0.4428   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5025   -0.2744   -1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    0.9723   -2.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    1.1510   -3.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    0.7842   -2.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    0.2596   -1.1540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173   -0.1573   -0.2966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -0.7755    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257    0.4067   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216    1.2660   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4451    1.3480   -2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4428    2.4900   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2106    1.1659   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8519   -0.9317   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2093   -1.4714   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4190   -1.6777    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7542    0.1324    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4168   -1.7561    2.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376   -2.6437    4.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690   -2.3478    3.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -1.4610    2.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918    1.0479    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    0.7461    2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1680    1.4012    1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0200    2.0354    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3552    0.9675    0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5845   -0.8641   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3247   -0.5689   -2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    1.2553   -3.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    1.5804   -4.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036    0.9365   -2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -0.2378    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7562   -0.1550   -1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025    1.1517   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0031    1.7325   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6116    2.1153   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 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  2  0
 20 23  2  0
 19 24  1  0
 24 25  2  0
 15 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 10 31  2  0
  5 32  1  0
 32 33  1  0
 33  2  1  0
 31  6  1  0
 30 12  2  0
 29 14  1  0
 25 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
 11 44  1  0
 17 45  1  0
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 21 47  1  0
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 27 53  1  0
 28 54  1  0
 31 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
 33 59  1  0
M  END

  Mrv1652309112108412D          

 33 37  0  0  0  0            999 V2000
    1.0663    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    3.5889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -4.8229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249805

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CC1)C1=CC(NC2=NN3C=CC=C(C3=N2)C2=CC=C(C=C2)S(C)(=O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N6O2S/c1-28-13-15-29(16-14-28)20-6-3-5-19(17-20)25-24-26-23-22(7-4-12-30(23)27-24)18-8-10-21(11-9-18)33(2,31)32/h3-12,17H,13-16H2,1-2H3,(H,25,27)

> <INCHI_KEY>
RFZKSQIFOZZIAQ-UHFFFAOYSA-N

> <FORMULA>
C24H26N6O2S

> <MOLECULAR_WEIGHT>
462.57

> <EXACT_MASS>
462.183795275

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
50.82624109208213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(4-methanesulfonylphenyl)-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.726216254333334

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.690603219221725

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.299615816903042

> <JCHEM_PKA_STRONGEST_BASIC>
7.93128292683266

> <JCHEM_POLAR_SURFACE_AREA>
82.84

> <JCHEM_REFRACTIVITY>
142.8024

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(4-methanesulfonylphenyl)-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249805
     RDKit          3D
N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]tria...
 59 63  0  0  0  0  0  0  0  0999 V2000
   -7.7479    1.4302   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6090    0.5434   -1.5637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7719   -0.6833   -0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2181   -0.6464    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7943   -0.3974    0.4575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -0.9436    1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619   -1.6176    2.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4162   -2.1081    3.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -1.9445    3.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947   -1.2561    2.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933   -1.1383    1.9593 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412   -0.6050    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950   -0.4532    0.6353 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    0.0840   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    0.4378   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515    0.2601   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7141    0.6239    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687    0.4578    1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0160   -0.0772    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034   -0.2790    1.1721 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.6173    1.1565    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3866   -0.5693    2.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -1.4555    0.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7592   -0.4428   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5025   -0.2744   -1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    0.9723   -2.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    1.1510   -3.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    0.7842   -2.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    0.2596   -1.1540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173   -0.1573   -0.2966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -0.7755    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257    0.4067   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216    1.2660   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4451    1.3480   -2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4428    2.4900   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2106    1.1659   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8519   -0.9317   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2093   -1.4714   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4190   -1.6777    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7542    0.1324    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4168   -1.7561    2.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376   -2.6437    4.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690   -2.3478    3.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -1.4610    2.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918    1.0479    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    0.7461    2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1680    1.4012    1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0200    2.0354    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3552    0.9675    0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5845   -0.8641   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3247   -0.5689   -2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    1.2553   -3.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    1.5804   -4.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036    0.9365   -2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -0.2378    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7562   -0.1550   -1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025    1.1517   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0031    1.7325   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6116    2.1153   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 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  2  0
 20 23  2  0
 19 24  1  0
 24 25  2  0
 15 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 10 31  2  0
  5 32  1  0
 32 33  1  0
 33  2  1  0
 31  6  1  0
 30 12  2  0
 29 14  1  0
 25 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
 11 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 31 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
 33 59  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       1.990   8.033   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.220   6.699   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.990   5.366   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.220   4.032   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.320   4.032   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.090   5.366   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.320   6.699   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.090   2.698   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.320   1.365   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.400   1.365   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.630   2.698   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.320  -1.303   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       3.590  -0.533   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.924  -7.463   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.590  -6.693   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.590  -5.153   0.000  0.00  0.00           C+0
HETATM   30  S   UNK     0       4.924  -9.003   0.000  0.00  0.00           S+0
HETATM   31  O   UNK     0       4.924 -10.543   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.384  -9.003   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.464  -9.003   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   10   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   17   23                                                  
CONECT   23   22   15                                                       
CONECT   24   21   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0249805
HETATM    1  C1  UNL     1      -7.748   1.430  -1.412  1.00  0.00           C  
HETATM    2  N1  UNL     1      -6.609   0.543  -1.564  1.00  0.00           N  
HETATM    3  C2  UNL     1      -6.772  -0.683  -0.851  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.218  -0.646   0.563  1.00  0.00           C  
HETATM    5  N2  UNL     1      -4.794  -0.397   0.457  1.00  0.00           N  
HETATM    6  C4  UNL     1      -3.910  -0.944   1.428  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.362  -1.618   2.537  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.416  -2.108   3.409  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.069  -1.944   3.201  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.595  -1.256   2.069  1.00  0.00           C  
HETATM   11  N3  UNL     1      -0.193  -1.138   1.959  1.00  0.00           N  
HETATM   12  C9  UNL     1       0.441  -0.605   0.816  1.00  0.00           C  
HETATM   13  N4  UNL     1       1.795  -0.453   0.635  1.00  0.00           N  
HETATM   14  C10 UNL     1       1.973   0.084  -0.592  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.118   0.438  -1.269  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.451   0.260  -0.686  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.714   0.624   0.619  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.969   0.458   1.171  1.00  0.00           C  
HETATM   19  C15 UNL     1       7.016  -0.077   0.449  1.00  0.00           C  
HETATM   20  S1  UNL     1       8.603  -0.279   1.172  1.00  0.00           S  
HETATM   21  C16 UNL     1       9.617   1.156   0.935  1.00  0.00           C  
HETATM   22  O1  UNL     1       8.387  -0.569   2.628  1.00  0.00           O  
HETATM   23  O2  UNL     1       9.327  -1.455   0.584  1.00  0.00           O  
HETATM   24  C17 UNL     1       6.759  -0.443  -0.856  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.502  -0.274  -1.403  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.017   0.972  -2.526  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.786   1.151  -3.099  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.667   0.784  -2.387  1.00  0.00           C  
HETATM   29  N5  UNL     1       0.766   0.260  -1.154  1.00  0.00           N  
HETATM   30  N6  UNL     1      -0.117  -0.157  -0.297  1.00  0.00           N  
HETATM   31  C22 UNL     1      -2.534  -0.776   1.215  1.00  0.00           C  
HETATM   32  C23 UNL     1      -4.326   0.407  -0.635  1.00  0.00           C  
HETATM   33  C24 UNL     1      -5.422   1.266  -1.232  1.00  0.00           C  
HETATM   34  H1  UNL     1      -8.445   1.348  -2.249  1.00  0.00           H  
HETATM   35  H2  UNL     1      -7.443   2.490  -1.336  1.00  0.00           H  
HETATM   36  H3  UNL     1      -8.211   1.166  -0.422  1.00  0.00           H  
HETATM   37  H4  UNL     1      -7.852  -0.932  -0.774  1.00  0.00           H  
HETATM   38  H5  UNL     1      -6.209  -1.471  -1.388  1.00  0.00           H  
HETATM   39  H6  UNL     1      -6.419  -1.678   0.967  1.00  0.00           H  
HETATM   40  H7  UNL     1      -6.754   0.132   1.130  1.00  0.00           H  
HETATM   41  H8  UNL     1      -5.417  -1.756   2.720  1.00  0.00           H  
HETATM   42  H9  UNL     1      -3.738  -2.644   4.292  1.00  0.00           H  
HETATM   43  H10 UNL     1      -1.369  -2.348   3.913  1.00  0.00           H  
HETATM   44  H11 UNL     1       0.423  -1.461   2.772  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.892   1.048   1.197  1.00  0.00           H  
HETATM   46  H13 UNL     1       6.171   0.746   2.200  1.00  0.00           H  
HETATM   47  H14 UNL     1      10.168   1.401   1.854  1.00  0.00           H  
HETATM   48  H15 UNL     1       9.020   2.035   0.577  1.00  0.00           H  
HETATM   49  H16 UNL     1      10.355   0.968   0.107  1.00  0.00           H  
HETATM   50  H17 UNL     1       7.584  -0.864  -1.424  1.00  0.00           H  
HETATM   51  H18 UNL     1       5.325  -0.569  -2.430  1.00  0.00           H  
HETATM   52  H19 UNL     1       3.922   1.255  -3.069  1.00  0.00           H  
HETATM   53  H20 UNL     1       1.677   1.580  -4.112  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.304   0.937  -2.865  1.00  0.00           H  
HETATM   55  H22 UNL     1      -2.227  -0.238   0.335  1.00  0.00           H  
HETATM   56  H23 UNL     1      -3.756  -0.155  -1.398  1.00  0.00           H  
HETATM   57  H24 UNL     1      -3.603   1.152  -0.186  1.00  0.00           H  
HETATM   58  H25 UNL     1      -5.003   1.733  -2.148  1.00  0.00           H  
HETATM   59  H26 UNL     1      -5.612   2.115  -0.527  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   33
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   32
CONECT    6    7    7   31
CONECT    7    8   41
CONECT    8    9    9   42
CONECT    9   10   43
CONECT   10   11   31   31
CONECT   11   12   44
CONECT   12   13   30   30
CONECT   13   14   14
CONECT   14   15   29
CONECT   15   16   26   26
CONECT   16   17   17   25
CONECT   17   18   45
CONECT   18   19   19   46
CONECT   19   20   24
CONECT   20   21   22   22   23
CONECT   20   23
CONECT   21   47   48   49
CONECT   24   25   25   50
CONECT   25   51
CONECT   26   27   52
CONECT   27   28   28   53
CONECT   28   29   54
CONECT   29   30
CONECT   31   55
CONECT   32   33   56   57
CONECT   33   58   59
END

HMDB0249805
     RDKit          3D
N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]tria...
 59 63  0  0  0  0  0  0  0  0999 V2000
   -7.7479    1.4302   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6090    0.5434   -1.5637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7719   -0.6833   -0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2181   -0.6464    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7943   -0.3974    0.4575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -0.9436    1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619   -1.6176    2.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4162   -2.1081    3.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -1.9445    3.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947   -1.2561    2.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933   -1.1383    1.9593 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412   -0.6050    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950   -0.4532    0.6353 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    0.0840   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    0.4378   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515    0.2601   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7141    0.6239    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687    0.4578    1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0160   -0.0772    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034   -0.2790    1.1721 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.6173    1.1565    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3866   -0.5693    2.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -1.4555    0.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7592   -0.4428   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5025   -0.2744   -1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    0.9723   -2.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    1.1510   -3.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    0.7842   -2.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    0.2596   -1.1540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173   -0.1573   -0.2966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -0.7755    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257    0.4067   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216    1.2660   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4451    1.3480   -2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4428    2.4900   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2106    1.1659   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8519   -0.9317   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2093   -1.4714   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4190   -1.6777    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7542    0.1324    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4168   -1.7561    2.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376   -2.6437    4.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690   -2.3478    3.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -1.4610    2.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918    1.0479    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    0.7461    2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1680    1.4012    1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0200    2.0354    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3552    0.9675    0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5845   -0.8641   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3247   -0.5689   -2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    1.2553   -3.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    1.5804   -4.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036    0.9365   -2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -0.2378    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7562   -0.1550   -1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025    1.1517   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0031    1.7325   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6116    2.1153   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 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  2  0
 20 23  2  0
 19 24  1  0
 24 25  2  0
 15 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 10 31  2  0
  5 32  1  0
 32 33  1  0
 33  2  1  0
 31  6  1  0
 30 12  2  0
 29 14  1  0
 25 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
 11 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 31 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
 33 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulphonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine	Generator
8-(4-Methanesulphonylphenyl)-N-[3-(4-methylpiperazin-1-yl)phenyl]-2H,3H-[1,2,4]triazolo[1,5-a]pyridin-2-imine	HMDB

Chemical Formula

C₂₄H₂₆N₆O₂S

Average Molecular Weight

462.57

Monoisotopic Molecular Weight

462.183795275

IUPAC Name

8-(4-methanesulfonylphenyl)-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

Traditional Name

8-(4-methanesulfonylphenyl)-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

CAS Registry Number

Not Available

SMILES

CN1CCN(CC1)C1=CC(NC2=NN3C=CC=C(C3=N2)C2=CC=C(C=C2)S(C)(=O)=O)=CC=C1

InChI Identifier

InChI=1S/C24H26N6O2S/c1-28-13-15-29(16-14-28)20-6-3-5-19(17-20)25-24-26-23-22(7-4-12-30(23)27-24)18-8-10-21(11-9-18)33(2,31)32/h3-12,17H,13-16H2,1-2H3,(H,25,27)

InChI Key

RFZKSQIFOZZIAQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
3-phenylpyridine
N-arylpiperazine
Triazolopyridine
Benzenesulfonyl group
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
N-alkylpiperazine
N-methylpiperazine
Benzenoid
Monocyclic benzene moiety
Pyridine
Heteroaromatic compound
Azole
1,2,4-triazole
Sulfonyl
Sulfone
Tertiary aliphatic amine
Tertiary amine
Azacycle
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organonitrogen compound
Amine
Organic oxide
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 (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	3.91	ALOGPS
logP	3.73	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.3	ChemAxon
pKa (Strongest Basic)	7.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	142.8 m³·mol⁻¹	ChemAxon
Polarizability	50.83 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	203.982	30932474
DeepCCS	[M-H]-	201.586	30932474
DeepCCS	[M-2H]-	234.47	30932474
DeepCCS	[M+Na]+	209.895	30932474
AllCCS	[M+H]+	212.5	32859911
AllCCS	[M+H-H2O]+	210.3	32859911
AllCCS	[M+NH4]+	214.5	32859911
AllCCS	[M+Na]+	215.0	32859911
AllCCS	[M-H]-	205.0	32859911
AllCCS	[M+Na-2H]-	205.3	32859911
AllCCS	[M+HCOO]-	205.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine	CN1CCN(CC1)C1=CC(NC2=NN3C=CC=C(C3=N2)C2=CC=C(C=C2)S(C)(=O)=O)=CC=C1	5971.4	Standard polar	33892256
N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine	CN1CCN(CC1)C1=CC(NC2=NN3C=CC=C(C3=N2)C2=CC=C(C=C2)S(C)(=O)=O)=CC=C1	4442.2	Standard non polar	33892256
N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine	CN1CCN(CC1)C1=CC(NC2=NN3C=CC=C(C3=N2)C2=CC=C(C=C2)S(C)(=O)=O)=CC=C1	4900.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine,1TMS,isomer #1	CN1CCN(C2=CC=CC(N(C3=NN4C=CC=C(C5=CC=C(S(C)(=O)=O)C=C5)C4=N3)[Si](C)(C)C)=C2)CC1	4393.5	Semi standard non polar	33892256
N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine,1TMS,isomer #1	CN1CCN(C2=CC=CC(N(C3=NN4C=CC=C(C5=CC=C(S(C)(=O)=O)C=C5)C4=N3)[Si](C)(C)C)=C2)CC1	4086.0	Standard non polar	33892256
N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine,1TMS,isomer #1	CN1CCN(C2=CC=CC(N(C3=NN4C=CC=C(C5=CC=C(S(C)(=O)=O)C=C5)C4=N3)[Si](C)(C)C)=C2)CC1	5443.0	Standard polar	33892256
N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine,1TBDMS,isomer #1	CN1CCN(C2=CC=CC(N(C3=NN4C=CC=C(C5=CC=C(S(C)(=O)=O)C=C5)C4=N3)[Si](C)(C)C(C)(C)C)=C2)CC1	4652.5	Semi standard non polar	33892256
N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine,1TBDMS,isomer #1	CN1CCN(C2=CC=CC(N(C3=NN4C=CC=C(C5=CC=C(S(C)(=O)=O)C=C5)C4=N3)[Si](C)(C)C(C)(C)C)=C2)CC1	4304.6	Standard non polar	33892256
N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine,1TBDMS,isomer #1	CN1CCN(C2=CC=CC(N(C3=NN4C=CC=C(C5=CC=C(S(C)(=O)=O)C=C5)C4=N3)[Si](C)(C)C(C)(C)C)=C2)CC1	5458.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-2279700000-0f5305277ec0023774f1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

28424124

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57336812

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 N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (HMDB0249805)

MOL for HMDB0249805 (N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine)

3D MOL for HMDB0249805 (N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine)

3D SDF for HMDB0249805 (N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine)

3D-SDF for HMDB0249805 (N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine)

PDB for HMDB0249805 (N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine)

3D PDB for HMDB0249805 (N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine)

SMILES for HMDB0249805 (N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine)

INCHI for HMDB0249805 (N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine)

Structure for HMDB0249805 (N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine)

3D Structure for HMDB0249805 (N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra