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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:46:04 UTC

Update Date

2021-09-26 23:17:38 UTC

HMDB ID

HMDB0259832

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Vipadenant

Description

Vipadenant belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review a significant number of articles have been published on Vipadenant. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vipadenant is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vipadenant 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

HMDB0259832
     RDKit          3D
Vipadenant
 39 42  0  0  0  0  0  0  0  0999 V2000
   -4.1952    1.5825   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698    0.2859    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185   -0.3702   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183   -1.5732   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -2.2209   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -1.8164   -0.3188 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -2.3665    0.6401 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353   -1.6951    0.8021 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -0.6870   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    0.3053   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    0.3851    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3060    1.3510    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535    1.1210    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9495    0.0057    1.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833   -0.3696    1.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986    1.1807   -1.2875 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766    1.1430   -1.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    2.0995   -3.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    0.1708   -1.7340 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782   -0.7629   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -2.1302    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395   -1.4727    1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379   -0.2804    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3160    0.3229    1.9317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4286    2.3007    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748    1.4320   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952    1.9961   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949    0.0982   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.9419   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -3.3212   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014    2.1602   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    1.6946    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688   -0.4278    2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    3.0359   -3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    1.8800   -3.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892   -3.0676    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -1.9409    2.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4303    1.3484    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9590   -0.2577    2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  4 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  2  1  0
 20  6  1  0
 20  9  1  0
 15 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 18 34  1  0
 18 35  1  0
 21 36  1  0
 22 37  1  0
 24 38  1  0
 24 39  1  0
M  END


  Mrv1652306131722022D          

 24 27  0  0  0  0            999 V2000
   -3.1165   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -2.8361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    1.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 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
 18 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  2  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259832

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(CN2N=NC3=C(N=C(N)N=C23)C2=CC=CO2)=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)

> <INCHI_KEY>
HQSBCDPYXDGTCL-UHFFFAOYSA-N

> <FORMULA>
C16H15N7O

> <MOLECULAR_WEIGHT>
321.344

> <EXACT_MASS>
321.133808131

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
33.06798022742971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(4-amino-3-methylphenyl)methyl]-7-(furan-2-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
2.221060885666667

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.775377857880223

> <JCHEM_PKA_STRONGEST_BASIC>
4.159988058607316

> <JCHEM_POLAR_SURFACE_AREA>
121.67

> <JCHEM_REFRACTIVITY>
102.04670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4-amino-3-methylphenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259832
     RDKit          3D
Vipadenant
 39 42  0  0  0  0  0  0  0  0999 V2000
   -4.1952    1.5825   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698    0.2859    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185   -0.3702   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183   -1.5732   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -2.2209   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -1.8164   -0.3188 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -2.3665    0.6401 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353   -1.6951    0.8021 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -0.6870   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    0.3053   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    0.3851    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3060    1.3510    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535    1.1210    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9495    0.0057    1.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833   -0.3696    1.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986    1.1807   -1.2875 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766    1.1430   -1.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    2.0995   -3.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    0.1708   -1.7340 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782   -0.7629   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -2.1302    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395   -1.4727    1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379   -0.2804    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3160    0.3229    1.9317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4286    2.3007    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748    1.4320   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952    1.9961   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949    0.0982   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.9419   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -3.3212   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014    2.1602   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    1.6946    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688   -0.4278    2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    3.0359   -3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    1.8800   -3.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892   -3.0676    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -1.9409    2.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4303    1.3484    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9590   -0.2577    2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  4 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  2  1  0
 20  6  1  0
 20  9  1  0
 15 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 18 34  1  0
 18 35  1  0
 21 36  1  0
 22 37  1  0
 24 38  1  0
 24 39  1  0
M  END

HEADER    PROTEIN                                 13-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUN-17         0                                  
HETATM    1  C   UNK     0      -5.817  -2.365   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.787  -3.509   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.281  -3.189   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.250  -4.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.726  -5.798   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.232  -6.118   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.263  -4.974   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -6.769  -5.294   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       5.198  -2.843   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.530   1.777   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.285   2.682   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.760   4.147   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.300   4.147   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.776   2.682   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      -1.173  -1.303   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   24                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   23                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15                                                            
CONECT   18   13   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18                                                       
CONECT   23   12   24                                                       
CONECT   24   23   10                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0259832
HETATM    1  C1  UNL     1      -4.195   1.582  -0.408  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.670   0.286   0.096  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.618  -0.370  -0.541  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.118  -1.573  -0.088  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.997  -2.221  -0.811  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.282  -1.816  -0.319  1.00  0.00           N  
HETATM    7  N2  UNL     1       0.999  -2.367   0.640  1.00  0.00           N  
HETATM    8  N3  UNL     1       2.135  -1.695   0.802  1.00  0.00           N  
HETATM    9  C6  UNL     1       2.166  -0.687  -0.064  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.099   0.305  -0.319  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.346   0.385   0.437  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.306   1.351   0.224  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.353   1.121   1.120  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.949   0.006   1.833  1.00  0.00           C  
HETATM   15  O1  UNL     1       4.783  -0.370   1.391  1.00  0.00           O  
HETATM   16  N4  UNL     1       2.799   1.181  -1.287  1.00  0.00           N  
HETATM   17  C12 UNL     1       1.677   1.143  -1.998  1.00  0.00           C  
HETATM   18  N5  UNL     1       1.390   2.099  -3.029  1.00  0.00           N  
HETATM   19  N6  UNL     1       0.784   0.171  -1.734  1.00  0.00           N  
HETATM   20  C13 UNL     1       0.978  -0.763  -0.784  1.00  0.00           C  
HETATM   21  C14 UNL     1      -2.696  -2.130   1.040  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.740  -1.473   1.666  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.238  -0.280   1.220  1.00  0.00           C  
HETATM   24  N7  UNL     1      -5.316   0.323   1.932  1.00  0.00           N  
HETATM   25  H1  UNL     1      -4.429   2.301   0.373  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.075   1.432  -1.073  1.00  0.00           H  
HETATM   27  H3  UNL     1      -3.395   1.996  -1.089  1.00  0.00           H  
HETATM   28  H4  UNL     1      -2.195   0.098  -1.418  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.072  -1.942  -1.882  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.157  -3.321  -0.760  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.301   2.160  -0.491  1.00  0.00           H  
HETATM   32  H8  UNL     1       7.270   1.695   1.223  1.00  0.00           H  
HETATM   33  H9  UNL     1       6.569  -0.428   2.625  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.853   3.036  -3.016  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.722   1.880  -3.801  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.289  -3.068   1.373  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.173  -1.941   2.555  1.00  0.00           H  
HETATM   38  H14 UNL     1      -5.430   1.348   1.873  1.00  0.00           H  
HETATM   39  H15 UNL     1      -5.959  -0.258   2.487  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3   23
CONECT    3    4   28
CONECT    4    5   21   21
CONECT    5    6   29   30
CONECT    6    7   20
CONECT    7    8    8
CONECT    8    9
CONECT    9   10   10   20
CONECT   10   11   16
CONECT   11   12   12   15
CONECT   12   13   31
CONECT   13   14   14   32
CONECT   14   15   33
CONECT   16   17   17
CONECT   17   18   19
CONECT   18   34   35
CONECT   19   20   20
CONECT   21   22   36
CONECT   22   23   23   37
CONECT   23   24
CONECT   24   38   39
END

HMDB0259832
     RDKit          3D
Vipadenant
 39 42  0  0  0  0  0  0  0  0999 V2000
   -4.1952    1.5825   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698    0.2859    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185   -0.3702   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183   -1.5732   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -2.2209   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -1.8164   -0.3188 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -2.3665    0.6401 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353   -1.6951    0.8021 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -0.6870   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    0.3053   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    0.3851    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3060    1.3510    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535    1.1210    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9495    0.0057    1.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833   -0.3696    1.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986    1.1807   -1.2875 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766    1.1430   -1.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    2.0995   -3.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    0.1708   -1.7340 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782   -0.7629   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -2.1302    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395   -1.4727    1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379   -0.2804    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3160    0.3229    1.9317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4286    2.3007    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748    1.4320   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952    1.9961   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949    0.0982   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.9419   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -3.3212   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014    2.1602   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    1.6946    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688   -0.4278    2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    3.0359   -3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    1.8800   -3.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892   -3.0676    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -1.9409    2.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4303    1.3484    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9590   -0.2577    2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  4 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  2  1  0
 20  6  1  0
 20  9  1  0
 15 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 18 34  1  0
 18 35  1  0
 21 36  1  0
 22 37  1  0
 24 38  1  0
 24 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
BIIB014	ChEMBL, MeSH
V2006	ChEMBL
V2006 CPD	MeSH
3-(4-amino-3-Methylbenzyl)-7-(2-furyl)-3H-(1,2,3)triazolo(4,5-D)pyrimidine-5-amine	MeSH

Chemical Formula

C₁₆H₁₅N₇O

Average Molecular Weight

321.344

Monoisotopic Molecular Weight

321.133808131

IUPAC Name

3-[(4-amino-3-methylphenyl)methyl]-7-(furan-2-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

Traditional Name

3-[(4-amino-3-methylphenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

CAS Registry Number

Not Available

SMILES

CC1=CC(CN2N=NC3=C(N=C(N)N=C23)C2=CC=CO2)=CC=C1N

InChI Identifier

InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)

InChI Key

HQSBCDPYXDGTCL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazolopyrimidines

Sub Class

Not Available

Direct Parent

Triazolopyrimidines

Alternative Parents

Substituents

Triazolopyrimidine
Aminotoluene
Aniline or substituted anilines
Aminopyrimidine
Toluene
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Azole
Furan
Heteroaromatic compound
Triazole
1,2,3-triazole
Oxacycle
Azacycle
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Organic oxygen compound
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	1.51	ALOGPS
logP	2.22	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	15.78	ChemAxon
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	121.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.05 m³·mol⁻¹	ChemAxon
Polarizability	33.07 Å³	ChemAxon
Number of Rings	4	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
AllCCS	[M+H]+	176.95	32859911
AllCCS	[M+H-H2O]+	173.632	32859911
AllCCS	[M+Na]+	180.906	32859911
AllCCS	[M+NH4]+	180.023	32859911
AllCCS	[M-H]-	178.616	32859911
AllCCS	[M+Na-2H]-	178.018	32859911
AllCCS	[M+HCOO]-	177.495	32859911
DeepCCS	[M-2H]-	205.126	30932474
DeepCCS	[M+Na]+	180.353	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vipadenant	CC1=CC(CN2N=NC3=C(N=C(N)N=C23)C2=CC=CO2)=CC=C1N	3827.9	Standard polar	33892256
Vipadenant	CC1=CC(CN2N=NC3=C(N=C(N)N=C23)C2=CC=CO2)=CC=C1N	3237.5	Standard non polar	33892256
Vipadenant	CC1=CC(CN2N=NC3=C(N=C(N)N=C23)C2=CC=CO2)=CC=C1N	3232.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Vipadenant,1TMS,isomer #1	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N[Si](C)(C)C)N=C32)=CC=C1N	3397.4	Semi standard non polar	33892256
Vipadenant,1TMS,isomer #1	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N[Si](C)(C)C)N=C32)=CC=C1N	3247.9	Standard non polar	33892256
Vipadenant,1TMS,isomer #1	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N[Si](C)(C)C)N=C32)=CC=C1N	5354.7	Standard polar	33892256
Vipadenant,1TMS,isomer #2	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N)N=C32)=CC=C1N[Si](C)(C)C	3434.7	Semi standard non polar	33892256
Vipadenant,1TMS,isomer #2	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N)N=C32)=CC=C1N[Si](C)(C)C	3182.9	Standard non polar	33892256
Vipadenant,1TMS,isomer #2	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N)N=C32)=CC=C1N[Si](C)(C)C	4990.7	Standard polar	33892256
Vipadenant,2TMS,isomer #1	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N[Si](C)(C)C)N=C32)=CC=C1N[Si](C)(C)C	3436.9	Semi standard non polar	33892256
Vipadenant,2TMS,isomer #1	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N[Si](C)(C)C)N=C32)=CC=C1N[Si](C)(C)C	3190.7	Standard non polar	33892256
Vipadenant,2TMS,isomer #1	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N[Si](C)(C)C)N=C32)=CC=C1N[Si](C)(C)C	4668.2	Standard polar	33892256
Vipadenant,2TMS,isomer #2	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)=CC=C1N	3287.8	Semi standard non polar	33892256
Vipadenant,2TMS,isomer #2	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)=CC=C1N	3301.9	Standard non polar	33892256
Vipadenant,2TMS,isomer #2	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)=CC=C1N	4993.2	Standard polar	33892256
Vipadenant,2TMS,isomer #3	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N)N=C32)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	3271.9	Semi standard non polar	33892256
Vipadenant,2TMS,isomer #3	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N)N=C32)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	3149.2	Standard non polar	33892256
Vipadenant,2TMS,isomer #3	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N)N=C32)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	4623.6	Standard polar	33892256
Vipadenant,3TMS,isomer #1	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)=CC=C1N[Si](C)(C)C	3382.9	Semi standard non polar	33892256
Vipadenant,3TMS,isomer #1	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)=CC=C1N[Si](C)(C)C	3253.9	Standard non polar	33892256
Vipadenant,3TMS,isomer #1	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)=CC=C1N[Si](C)(C)C	4303.0	Standard polar	33892256
Vipadenant,3TMS,isomer #2	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N[Si](C)(C)C)N=C32)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	3295.1	Semi standard non polar	33892256
Vipadenant,3TMS,isomer #2	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N[Si](C)(C)C)N=C32)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	3144.5	Standard non polar	33892256
Vipadenant,3TMS,isomer #2	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N[Si](C)(C)C)N=C32)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	4287.9	Standard polar	33892256
Vipadenant,4TMS,isomer #1	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	3305.8	Semi standard non polar	33892256
Vipadenant,4TMS,isomer #1	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	3212.7	Standard non polar	33892256
Vipadenant,4TMS,isomer #1	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	3960.4	Standard polar	33892256
Vipadenant,1TBDMS,isomer #1	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N[Si](C)(C)C(C)(C)C)N=C32)=CC=C1N	3571.5	Semi standard non polar	33892256
Vipadenant,1TBDMS,isomer #1	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N[Si](C)(C)C(C)(C)C)N=C32)=CC=C1N	3392.5	Standard non polar	33892256
Vipadenant,1TBDMS,isomer #1	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N[Si](C)(C)C(C)(C)C)N=C32)=CC=C1N	5259.1	Standard polar	33892256
Vipadenant,1TBDMS,isomer #2	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N)N=C32)=CC=C1N[Si](C)(C)C(C)(C)C	3666.8	Semi standard non polar	33892256
Vipadenant,1TBDMS,isomer #2	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N)N=C32)=CC=C1N[Si](C)(C)C(C)(C)C	3326.4	Standard non polar	33892256
Vipadenant,1TBDMS,isomer #2	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N)N=C32)=CC=C1N[Si](C)(C)C(C)(C)C	4953.4	Standard polar	33892256
Vipadenant,2TBDMS,isomer #1	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N[Si](C)(C)C(C)(C)C)N=C32)=CC=C1N[Si](C)(C)C(C)(C)C	3811.1	Semi standard non polar	33892256
Vipadenant,2TBDMS,isomer #1	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N[Si](C)(C)C(C)(C)C)N=C32)=CC=C1N[Si](C)(C)C(C)(C)C	3484.9	Standard non polar	33892256
Vipadenant,2TBDMS,isomer #1	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N[Si](C)(C)C(C)(C)C)N=C32)=CC=C1N[Si](C)(C)C(C)(C)C	4623.0	Standard polar	33892256
Vipadenant,2TBDMS,isomer #2	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)=CC=C1N	3635.1	Semi standard non polar	33892256
Vipadenant,2TBDMS,isomer #2	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)=CC=C1N	3592.7	Standard non polar	33892256
Vipadenant,2TBDMS,isomer #2	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)=CC=C1N	4823.6	Standard polar	33892256
Vipadenant,2TBDMS,isomer #3	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N)N=C32)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3617.3	Semi standard non polar	33892256
Vipadenant,2TBDMS,isomer #3	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N)N=C32)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3425.5	Standard non polar	33892256
Vipadenant,2TBDMS,isomer #3	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N)N=C32)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4567.0	Standard polar	33892256
Vipadenant,3TBDMS,isomer #1	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)=CC=C1N[Si](C)(C)C(C)(C)C	3877.7	Semi standard non polar	33892256
Vipadenant,3TBDMS,isomer #1	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)=CC=C1N[Si](C)(C)C(C)(C)C	3694.8	Standard non polar	33892256
Vipadenant,3TBDMS,isomer #1	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)=CC=C1N[Si](C)(C)C(C)(C)C	4350.6	Standard polar	33892256
Vipadenant,3TBDMS,isomer #2	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N[Si](C)(C)C(C)(C)C)N=C32)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3810.2	Semi standard non polar	33892256
Vipadenant,3TBDMS,isomer #2	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N[Si](C)(C)C(C)(C)C)N=C32)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3575.7	Standard non polar	33892256
Vipadenant,3TBDMS,isomer #2	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N[Si](C)(C)C(C)(C)C)N=C32)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4347.5	Standard polar	33892256
Vipadenant,4TBDMS,isomer #1	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3953.3	Semi standard non polar	33892256
Vipadenant,4TBDMS,isomer #1	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3775.7	Standard non polar	33892256
Vipadenant,4TBDMS,isomer #1	CC1=CC(CN2N=NC3=C(C4=CC=CO4)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4127.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Vipadenant GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xr-1961000000-f5c84a285c16832857cd	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vipadenant 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 - Vipadenant 10V, Positive-QTOF	splash10-00di-0109000000-60389c525df3e506ffc8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vipadenant 20V, Positive-QTOF	splash10-00di-0933000000-6375f8931dff6fa5f9d6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vipadenant 40V, Positive-QTOF	splash10-006x-8900000000-d63cd2d399add7fdd460	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vipadenant 10V, Negative-QTOF	splash10-0uk9-0094000000-93e6046d7049c8556cf1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vipadenant 20V, Negative-QTOF	splash10-0fk9-2197000000-9d0781138d00d00f2fe5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vipadenant 40V, Negative-QTOF	splash10-00di-3920000000-9dfb62798c2433f97479	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

DB06625

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10620930

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

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 Vipadenant (HMDB0259832)

MOL for HMDB0259832 (Vipadenant)

3D MOL for HMDB0259832 (Vipadenant)

3D SDF for HMDB0259832 (Vipadenant)

3D-SDF for HMDB0259832 (Vipadenant)

PDB for HMDB0259832 (Vipadenant)

3D PDB for HMDB0259832 (Vipadenant)

SMILES for HMDB0259832 (Vipadenant)

INCHI for HMDB0259832 (Vipadenant)

Structure for HMDB0259832 (Vipadenant)

3D Structure for HMDB0259832 (Vipadenant)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra