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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:20:23 UTC

Update Date

2021-09-26 23:12:41 UTC

HMDB ID

HMDB0256760

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Preladenant

Description

Preladenant 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 a significant number of articles have been published on Preladenant. This compound has been identified in human blood as reported by (PMID: 31557052 ). Preladenant is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Preladenant 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


  Mrv1652310201622552D          

 37 42  0  0  0  0            999 V2000
    9.3883    8.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7752    8.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9467    7.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3336    6.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    6.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8921    5.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0636    4.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4505    4.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    4.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943    5.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1074    5.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528    3.9457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2243    3.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    2.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266    2.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    3.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289    2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    1.9925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    2.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    1.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    1.1720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    1.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    0.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    1.9925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    2.1641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    2.8785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    3.5930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0026    1.0951    0.0000 O   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
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  4  5  1  0  0  0  0
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 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 33 37  1  0  0  0  0
M  END

HMDB0256760
     RDKit          3D
Preladenant
 66 71  0  0  0  0  0  0  0  0999 V2000
   10.1181    1.3587   -1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6913    0.3419   -1.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2573    0.1029    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8302   -0.2550    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8927    0.6925    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356    0.5490    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722    1.5287   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089    1.3843   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795    0.2524    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460    0.0671    0.4391 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023   -1.1611    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492   -1.2699    1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854   -0.3853    0.5707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874   -0.7983   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -1.9773   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9516   -1.6102    0.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -1.7190    1.3265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334   -1.2600    1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949   -0.8295    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0345   -1.0651   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426   -0.7239   -1.7975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5224   -0.1784   -2.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8322    0.1743   -3.4864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4593    0.0479   -1.1820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6878    0.5593   -1.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1987    0.5629    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5234    1.0426    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0058    1.0322    1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2705    1.5629    1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4426    1.5482   -0.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2154   -0.2681    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4598    1.0945   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493   -0.7283    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230   -0.6141    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3378    2.3584   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5634    1.3535   -2.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8657   -0.7627    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5050    0.9517    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5873   -1.2488   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6767   -0.4359    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0918    2.4324   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3004    0.0240   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0553   -2.2923   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2500   -1.6456    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6984   -1.3797    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  4  5  1  0
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  6  7  2  0
  7  8  1  0
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  9 10  1  0
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 32 33  2  0
 13 34  1  0
 34 35  1  0
  9 36  1  0
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 35 63  1  0
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 36 65  1  0
 37 66  1  0
M  END


  Mrv1652310201622552D          

 37 42  0  0  0  0            999 V2000
    9.3883    8.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7752    8.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9467    7.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3336    6.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    6.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8921    5.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0636    4.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4505    4.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    4.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943    5.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1074    5.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528    3.9457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2243    3.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    2.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266    2.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    3.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1483    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2193    0.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5546    0.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
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 15 18  1  0  0  0  0
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 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
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 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 21 31  1  0  0  0  0
 30 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256760

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCOC1=CC=C(C=C1)N1CCN(CCN2N=CC3=C2N=C(N)N2N=C(N=C32)C2=CC=CO2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)

> <INCHI_KEY>
DTYWJKSSUANMHD-UHFFFAOYSA-N

> <FORMULA>
C25H29N9O3

> <MOLECULAR_WEIGHT>
503.567

> <EXACT_MASS>
503.23933583

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
56.4291285278332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(furan-2-yl)-10-(2-{4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl}ethyl)-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-7-amine

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.7212552499999996

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.95222976539683

> <JCHEM_POLAR_SURFACE_AREA>
125.0

> <JCHEM_REFRACTIVITY>
172.18149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(furan-2-yl)-10-(2-{4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl}ethyl)-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-7-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256760
     RDKit          3D
Preladenant
 66 71  0  0  0  0  0  0  0  0999 V2000
   10.1181    1.3587   -1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6913    0.3419   -1.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2573    0.1029    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8302   -0.2550    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8927    0.6925    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356    0.5490    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722    1.5287   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089    1.3843   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795    0.2524    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460    0.0671    0.4391 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023   -1.1611    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492   -1.2699    1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854   -0.3853    0.5707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874   -0.7983   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -1.9773   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9516   -1.6102    0.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -1.7190    1.3265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334   -1.2600    1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949   -0.8295    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0345   -1.0651   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426   -0.7239   -1.7975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5224   -0.1784   -2.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8322    0.1743   -3.4864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4593    0.0479   -1.1820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6878    0.5593   -1.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1987    0.5629    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5234    1.0426    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0058    1.0322    1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2705    1.5629    1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5174    1.8808    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4426    1.5482   -0.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2611    0.0359    0.8749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2154   -0.2681    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    0.9517    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598    1.0945   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493   -0.7283    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230   -0.6141    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0473    1.1870   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3378    2.3584   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5634    1.3535   -2.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8657   -0.7627    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5050    0.9517    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5873   -1.2488   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6767   -0.4359    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0918    2.4324   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    2.1601   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394   -1.2549    2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   -2.0572    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477   -2.3405    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -1.0559    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -1.0491   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    0.0240   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0553   -2.2923   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -2.8233   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556   -1.2028    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7518   -0.4550   -4.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1670    1.1460   -3.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4744    0.6716    2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9586    1.7107    2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4468    2.3210    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900    1.6046   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141    1.3250    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108    2.1193    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713    1.1209   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -1.6456    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6984   -1.3797    0.9955 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  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 32  1  0
 32 33  2  0
 13 34  1  0
 34 35  1  0
  9 36  1  0
 36 37  2  0
 37  6  1  0
 35 10  1  0
 20 16  1  0
 33 24  1  0
 33 19  1  0
 31 27  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  7 45  1  0
  8 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 18 55  1  0
 23 56  1  0
 23 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 34 61  1  0
 34 62  1  0
 35 63  1  0
 35 64  1  0
 36 65  1  0
 37 66  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0      17.525  16.561   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      16.380  15.530   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.701  14.024   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.556  12.994   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.876  11.487   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.732  10.457   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.052   8.950   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.908   7.920   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.443   8.396   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.123   9.902   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.267  10.933   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      11.299   7.365   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      11.619   5.859   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.474   4.829   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       9.010   5.304   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.689   6.811   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.834   7.841   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.865   4.274   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.401   4.750   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       5.256   3.719   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.750   4.040   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.980   2.706   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.010   1.561   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       5.417   2.188   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.440   2.706   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       0.409   1.561   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -0.998   2.188   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -0.837   3.719   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.670   4.040   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       1.440   5.373   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       2.980   5.373   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.670   6.707   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -2.331   1.418   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.492  -0.114   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.999  -0.434   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.769   0.900   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.738   2.044   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22   31                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   20                                                       
CONECT   25   22   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   25   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   21                                                       
CONECT   32   30                                                            
CONECT   33   27   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   33                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

COMPND    HMDB0256760
HETATM    1  C1  UNL     1      10.118   1.359  -1.737  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.691   0.342  -1.037  1.00  0.00           O  
HETATM    3  C2  UNL     1      10.257   0.103   0.226  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.830  -0.255   0.423  1.00  0.00           C  
HETATM    5  O2  UNL     1       7.893   0.693   0.009  1.00  0.00           O  
HETATM    6  C4  UNL     1       6.536   0.549   0.109  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.672   1.529  -0.322  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.309   1.384  -0.222  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.779   0.252   0.314  1.00  0.00           C  
HETATM   10  N1  UNL     1       2.346   0.067   0.439  1.00  0.00           N  
HETATM   11  C8  UNL     1       1.902  -1.161   1.013  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.449  -1.270   1.304  1.00  0.00           C  
HETATM   13  N2  UNL     1      -0.385  -0.385   0.571  1.00  0.00           N  
HETATM   14  C10 UNL     1      -0.787  -0.798  -0.728  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.749  -1.977  -0.691  1.00  0.00           C  
HETATM   16  N3  UNL     1      -2.952  -1.610   0.057  1.00  0.00           N  
HETATM   17  N4  UNL     1      -3.205  -1.719   1.327  1.00  0.00           N  
HETATM   18  C12 UNL     1      -4.433  -1.260   1.616  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.995  -0.829   0.437  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.035  -1.065  -0.523  1.00  0.00           C  
HETATM   21  N5  UNL     1      -4.343  -0.724  -1.797  1.00  0.00           N  
HETATM   22  C15 UNL     1      -5.522  -0.178  -2.142  1.00  0.00           C  
HETATM   23  N6  UNL     1      -5.832   0.174  -3.486  1.00  0.00           N  
HETATM   24  N7  UNL     1      -6.459   0.048  -1.182  1.00  0.00           N  
HETATM   25  N8  UNL     1      -7.688   0.559  -1.191  1.00  0.00           N  
HETATM   26  C16 UNL     1      -8.199   0.563   0.054  1.00  0.00           C  
HETATM   27  C17 UNL     1      -9.523   1.043   0.474  1.00  0.00           C  
HETATM   28  C18 UNL     1     -10.006   1.032   1.764  1.00  0.00           C  
HETATM   29  C19 UNL     1     -11.270   1.563   1.720  1.00  0.00           C  
HETATM   30  C20 UNL     1     -11.517   1.881   0.394  1.00  0.00           C  
HETATM   31  O3  UNL     1     -10.443   1.548  -0.295  1.00  0.00           O  
HETATM   32  N9  UNL     1      -7.261   0.036   0.875  1.00  0.00           N  
HETATM   33  C21 UNL     1      -6.215  -0.268   0.100  1.00  0.00           C  
HETATM   34  C22 UNL     1       0.090   0.952   0.606  1.00  0.00           C  
HETATM   35  C23 UNL     1       1.460   1.094  -0.007  1.00  0.00           C  
HETATM   36  C24 UNL     1       4.649  -0.728   0.746  1.00  0.00           C  
HETATM   37  C25 UNL     1       6.023  -0.614   0.659  1.00  0.00           C  
HETATM   38  H1  UNL     1       9.047   1.187  -1.878  1.00  0.00           H  
HETATM   39  H2  UNL     1      10.338   2.358  -1.292  1.00  0.00           H  
HETATM   40  H3  UNL     1      10.563   1.354  -2.768  1.00  0.00           H  
HETATM   41  H4  UNL     1      10.866  -0.763   0.628  1.00  0.00           H  
HETATM   42  H5  UNL     1      10.505   0.952   0.910  1.00  0.00           H  
HETATM   43  H6  UNL     1       8.587  -1.249  -0.036  1.00  0.00           H  
HETATM   44  H7  UNL     1       8.677  -0.436   1.527  1.00  0.00           H  
HETATM   45  H8  UNL     1       6.092   2.432  -0.750  1.00  0.00           H  
HETATM   46  H9  UNL     1       3.633   2.160  -0.565  1.00  0.00           H  
HETATM   47  H10 UNL     1       2.439  -1.255   2.004  1.00  0.00           H  
HETATM   48  H11 UNL     1       2.225  -2.057   0.436  1.00  0.00           H  
HETATM   49  H12 UNL     1       0.148  -2.341   1.199  1.00  0.00           H  
HETATM   50  H13 UNL     1       0.248  -1.056   2.399  1.00  0.00           H  
HETATM   51  H14 UNL     1       0.103  -1.049  -1.348  1.00  0.00           H  
HETATM   52  H15 UNL     1      -1.300   0.024  -1.266  1.00  0.00           H  
HETATM   53  H16 UNL     1      -2.055  -2.292  -1.690  1.00  0.00           H  
HETATM   54  H17 UNL     1      -1.201  -2.823  -0.233  1.00  0.00           H  
HETATM   55  H18 UNL     1      -4.956  -1.203   2.561  1.00  0.00           H  
HETATM   56  H19 UNL     1      -5.752  -0.455  -4.307  1.00  0.00           H  
HETATM   57  H20 UNL     1      -6.167   1.146  -3.655  1.00  0.00           H  
HETATM   58  H21 UNL     1      -9.474   0.672   2.630  1.00  0.00           H  
HETATM   59  H22 UNL     1     -11.959   1.711   2.561  1.00  0.00           H  
HETATM   60  H23 UNL     1     -12.447   2.321   0.053  1.00  0.00           H  
HETATM   61  H24 UNL     1      -0.590   1.605  -0.016  1.00  0.00           H  
HETATM   62  H25 UNL     1       0.114   1.325   1.658  1.00  0.00           H  
HETATM   63  H26 UNL     1       1.811   2.119   0.298  1.00  0.00           H  
HETATM   64  H27 UNL     1       1.371   1.121  -1.110  1.00  0.00           H  
HETATM   65  H28 UNL     1       4.250  -1.646   1.178  1.00  0.00           H  
HETATM   66  H29 UNL     1       6.698  -1.380   0.996  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6
CONECT    6    7    7   37
CONECT    7    8   45
CONECT    8    9    9   46
CONECT    9   10   36
CONECT   10   11   35
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   34
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   20
CONECT   17   18   18
CONECT   18   19   55
CONECT   19   20   20   33
CONECT   20   21
CONECT   21   22   22
CONECT   22   23   24
CONECT   23   56   57
CONECT   24   25   33
CONECT   25   26   26
CONECT   26   27   32
CONECT   27   28   28   31
CONECT   28   29   58
CONECT   29   30   30   59
CONECT   30   31   60
CONECT   32   33   33
CONECT   34   35   61   62
CONECT   35   63   64
CONECT   36   37   37   65
CONECT   37   66
END

HMDB0256760
     RDKit          3D
Preladenant
 66 71  0  0  0  0  0  0  0  0999 V2000
   10.1181    1.3587   -1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6913    0.3419   -1.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2573    0.1029    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8302   -0.2550    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8927    0.6925    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356    0.5490    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722    1.5287   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089    1.3843   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795    0.2524    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460    0.0671    0.4391 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023   -1.1611    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492   -1.2699    1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854   -0.3853    0.5707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874   -0.7983   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -1.9773   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9516   -1.6102    0.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -1.7190    1.3265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334   -1.2600    1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949   -0.8295    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0345   -1.0651   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426   -0.7239   -1.7975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5224   -0.1784   -2.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8322    0.1743   -3.4864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4593    0.0479   -1.1820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6878    0.5593   -1.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1987    0.5629    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5234    1.0426    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0058    1.0322    1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2705    1.5629    1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5174    1.8808    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4426    1.5482   -0.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2611    0.0359    0.8749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2154   -0.2681    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    0.9517    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598    1.0945   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493   -0.7283    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230   -0.6141    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0473    1.1870   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3378    2.3584   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5634    1.3535   -2.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8657   -0.7627    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5050    0.9517    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5873   -1.2488   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6767   -0.4359    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0918    2.4324   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    2.1601   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394   -1.2549    2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   -2.0572    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477   -2.3405    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -1.0559    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -1.0491   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    0.0240   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0553   -2.2923   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -2.8233   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556   -1.2028    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7518   -0.4550   -4.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1670    1.1460   -3.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4744    0.6716    2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9586    1.7107    2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4468    2.3210    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900    1.6046   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141    1.3250    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108    2.1193    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713    1.1209   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -1.6456    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6984   -1.3797    0.9955 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  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 32  1  0
 32 33  2  0
 13 34  1  0
 34 35  1  0
  9 36  1  0
 36 37  2  0
 37  6  1  0
 35 10  1  0
 20 16  1  0
 33 24  1  0
 33 19  1  0
 31 27  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  7 45  1  0
  8 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 18 55  1  0
 23 56  1  0
 23 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 34 61  1  0
 34 62  1  0
 35 63  1  0
 35 64  1  0
 36 65  1  0
 37 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
MK-3814PRELADENANT	ChEMBL
SCH-420814Sch 420814	ChEMBL
2-(2-Furanyl)-7-(2-(4-(4-(2-methoxyethoxy)phenyl)-1-piperazinyl)ethyl)-7H-pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c)pyrimidine-5-amine	MeSH

Chemical Formula

C₂₅H₂₉N₉O₃

Average Molecular Weight

503.567

Monoisotopic Molecular Weight

503.23933583

IUPAC Name

4-(furan-2-yl)-10-(2-{4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl}ethyl)-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-7-amine

Traditional Name

4-(furan-2-yl)-10-(2-{4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl}ethyl)-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-7-amine

CAS Registry Number

Not Available

SMILES

COCCOC1=CC=C(C=C1)N1CCN(CCN2N=CC3=C2N=C(N)N2N=C(N=C32)C2=CC=CO2)CC1

InChI Identifier

InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)

InChI Key

DTYWJKSSUANMHD-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
N-arylpiperazine
Aminophenyl ether
Pyrazolo[3,4-d]pyrimidine
Pyrazolopyrimidine
Triazolopyrimidine
Phenoxy compound
Tertiary aliphatic/aromatic amine
Phenol ether
Aniline or substituted anilines
Dialkylarylamine
Alkyl aryl ether
Aminopyrimidine
N-alkylpiperazine
Pyrimidine
Monocyclic benzene moiety
Benzenoid
Furan
Azole
Heteroaromatic compound
Triazole
1,2,4-triazole
Pyrazole
Tertiary aliphatic amine
Tertiary amine
Azacycle
Ether
Dialkyl ether
Oxacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Amine
Primary amine
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)

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	2.78	ALOGPS
logP	2.72	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	7.95	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	172.18 m³·mol⁻¹	ChemAxon
Polarizability	56.43 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	248.889	30932474
DeepCCS	[M+Na]+	224.852	30932474
AllCCS	[M+H]+	217.7	32859911
AllCCS	[M+H-H2O]+	216.1	32859911
AllCCS	[M+NH4]+	219.2	32859911
AllCCS	[M+Na]+	219.6	32859911
AllCCS	[M-H]-	207.7	32859911
AllCCS	[M+Na-2H]-	208.7	32859911
AllCCS	[M+HCOO]-	210.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Preladenant	COCCOC1=CC=C(C=C1)N1CCN(CCN2N=CC3=C2N=C(N)N2N=C(N=C32)C2=CC=CO2)CC1	4604.4	Standard polar	33892256
Preladenant	COCCOC1=CC=C(C=C1)N1CCN(CCN2N=CC3=C2N=C(N)N2N=C(N=C32)C2=CC=CO2)CC1	4231.0	Standard non polar	33892256
Preladenant	COCCOC1=CC=C(C=C1)N1CCN(CCN2N=CC3=C2N=C(N)N2N=C(N=C32)C2=CC=CO2)CC1	4984.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Preladenant,1TMS,isomer #1	COCCOC1=CC=C(N2CCN(CCN3N=CC4=C3N=C(N[Si](C)(C)C)N3N=C(C5=CC=CO5)N=C43)CC2)C=C1	4757.5	Semi standard non polar	33892256
Preladenant,1TMS,isomer #1	COCCOC1=CC=C(N2CCN(CCN3N=CC4=C3N=C(N[Si](C)(C)C)N3N=C(C5=CC=CO5)N=C43)CC2)C=C1	4589.3	Standard non polar	33892256
Preladenant,1TMS,isomer #1	COCCOC1=CC=C(N2CCN(CCN3N=CC4=C3N=C(N[Si](C)(C)C)N3N=C(C5=CC=CO5)N=C43)CC2)C=C1	6627.8	Standard polar	33892256
Preladenant,2TMS,isomer #1	COCCOC1=CC=C(N2CCN(CCN3N=CC4=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N3N=C(C5=CC=CO5)N=C43)CC2)C=C1	4705.0	Semi standard non polar	33892256
Preladenant,2TMS,isomer #1	COCCOC1=CC=C(N2CCN(CCN3N=CC4=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N3N=C(C5=CC=CO5)N=C43)CC2)C=C1	4641.8	Standard non polar	33892256
Preladenant,2TMS,isomer #1	COCCOC1=CC=C(N2CCN(CCN3N=CC4=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N3N=C(C5=CC=CO5)N=C43)CC2)C=C1	6191.4	Standard polar	33892256
Preladenant,1TBDMS,isomer #1	COCCOC1=CC=C(N2CCN(CCN3N=CC4=C3N=C(N[Si](C)(C)C(C)(C)C)N3N=C(C5=CC=CO5)N=C43)CC2)C=C1	4912.6	Semi standard non polar	33892256
Preladenant,1TBDMS,isomer #1	COCCOC1=CC=C(N2CCN(CCN3N=CC4=C3N=C(N[Si](C)(C)C(C)(C)C)N3N=C(C5=CC=CO5)N=C43)CC2)C=C1	4764.7	Standard non polar	33892256
Preladenant,1TBDMS,isomer #1	COCCOC1=CC=C(N2CCN(CCN3N=CC4=C3N=C(N[Si](C)(C)C(C)(C)C)N3N=C(C5=CC=CO5)N=C43)CC2)C=C1	6581.2	Standard polar	33892256
Preladenant,2TBDMS,isomer #1	COCCOC1=CC=C(N2CCN(CCN3N=CC4=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N3N=C(C5=CC=CO5)N=C43)CC2)C=C1	5005.0	Semi standard non polar	33892256
Preladenant,2TBDMS,isomer #1	COCCOC1=CC=C(N2CCN(CCN3N=CC4=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N3N=C(C5=CC=CO5)N=C43)CC2)C=C1	4929.8	Standard non polar	33892256
Preladenant,2TBDMS,isomer #1	COCCOC1=CC=C(N2CCN(CCN3N=CC4=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N3N=C(C5=CC=CO5)N=C43)CC2)C=C1	6087.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Preladenant 10V, Positive-QTOF	splash10-0udi-1050490000-cdec107209d49ac817e6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Preladenant 20V, Positive-QTOF	splash10-00kf-2190100000-d22645e7d8a4fc3c3977	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Preladenant 40V, Positive-QTOF	splash10-054o-3590000000-8571072ac5518be27a0c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Preladenant 10V, Negative-QTOF	splash10-0006-0090130000-eb88372e1f3eee7d5f65	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Preladenant 20V, Negative-QTOF	splash10-0006-1150910000-64a5e5ec012a0f1494cd	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Preladenant 40V, Negative-QTOF	splash10-01ox-4692800000-6eff1ac92acd1a19de73	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

DB11864

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8293510

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Preladenant

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 Preladenant (HMDB0256760)

MOL for HMDB0256760 (Preladenant)

3D MOL for HMDB0256760 (Preladenant)

3D SDF for HMDB0256760 (Preladenant)

3D-SDF for HMDB0256760 (Preladenant)

PDB for HMDB0256760 (Preladenant)

3D PDB for HMDB0256760 (Preladenant)

SMILES for HMDB0256760 (Preladenant)

INCHI for HMDB0256760 (Preladenant)

Structure for HMDB0256760 (Preladenant)

3D Structure for HMDB0256760 (Preladenant)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra