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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:37:16 UTC

Update Date

2021-09-26 22:59:23 UTC

HMDB ID

HMDB0248877

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Basimglurant

Description

Basimglurant belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. Based on a literature review a significant number of articles have been published on Basimglurant. This compound has been identified in human blood as reported by (PMID: 31557052 ). Basimglurant is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Basimglurant 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

HMDB0248877
     RDKit          3D
Basimglurant
 36 38  0  0  0  0  0  0  0  0999 V2000
   -2.5715   -2.8065    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276   -1.8116    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -2.0598    0.5167 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -0.9399    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -0.7126    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622   -0.5025    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711   -0.2305   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -1.2296   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336   -1.0105   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961    0.2466   -0.3577 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    1.2339   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879    2.8582    0.0699 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9698    1.0485    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182    0.0315   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249    1.4480   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413   -0.5096    0.1743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865    0.1646    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -0.3694   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2398    0.3213   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121    1.5746   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5537    2.2708   -0.2399 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410    2.1058    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    1.4123    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801   -3.6232    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847   -3.3245   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -2.3298    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383   -2.2555   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3966   -1.8511   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759    1.8615    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.9254   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    2.0721    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483    1.5008   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123   -1.3504   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0747   -0.1014   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    3.0844    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354    1.8580    1.1556 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  3  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16  2  1  0
 23 17  1  0
 13  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  8 27  1  0
  9 28  1  0
 13 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 18 33  1  0
 19 34  1  0
 22 35  1  0
 23 36  1  0
M  END

  Mrv1652310201622522D          

 23 25  0  0  0  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -3.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.1570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -3.3724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -3.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -3.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -2.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -2.3527    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -4.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -3.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512   -2.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073   -1.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919   -1.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050   -2.0977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335   -2.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3489   -3.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -3.4567    0.0000 Cl  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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
  5 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248877

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC(C#CC2=CC=NC(Cl)=C2)=C(C)N1C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3

> <INCHI_KEY>
UPZWINBEAHDTLA-UHFFFAOYSA-N

> <FORMULA>
C18H13ClFN3

> <MOLECULAR_WEIGHT>
325.77

> <EXACT_MASS>
325.0782033

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
34.01400773925921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-4-{2-[1-(4-fluorophenyl)-2,5-dimethyl-1H-imidazol-4-yl]ethynyl}pyridine

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
4.315207406

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.463171962229627

> <JCHEM_POLAR_SURFACE_AREA>
30.71

> <JCHEM_REFRACTIVITY>
94.98700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-4-{2-[1-(4-fluorophenyl)-2,5-dimethylimidazol-4-yl]ethynyl}pyridine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0248877
     RDKit          3D
Basimglurant
 36 38  0  0  0  0  0  0  0  0999 V2000
   -2.5715   -2.8065    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276   -1.8116    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -2.0598    0.5167 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -0.9399    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -0.7126    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622   -0.5025    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711   -0.2305   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -1.2296   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336   -1.0105   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961    0.2466   -0.3577 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    1.2339   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879    2.8582    0.0699 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9698    1.0485    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182    0.0315   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249    1.4480   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413   -0.5096    0.1743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865    0.1646    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -0.3694   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2398    0.3213   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121    1.5746   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5537    2.2708   -0.2399 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410    2.1058    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    1.4123    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801   -3.6232    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847   -3.3245   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -2.3298    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383   -2.2555   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3966   -1.8511   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759    1.8615    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.9254   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    2.0721    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483    1.5008   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123   -1.3504   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0747   -0.1014   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    3.0844    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354    1.8580    1.1556 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  3  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16  2  1  0
 23 17  1  0
 13  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  8 27  1  0
  9 28  1  0
 13 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 18 33  1  0
 19 34  1  0
 22 35  1  0
 23 36  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       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.580  -6.295   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.104  -7.760   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.564  -7.760   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.088  -6.295   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.377  -5.819   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.521  -6.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.986  -6.374   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.306  -4.868   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.162  -3.837   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.697  -4.313   0.000  0.00  0.00           C+0
HETATM   13  F   UNK     0      -5.771  -4.392   0.000  0.00  0.00           F+0
HETATM   14  C   UNK     0      -0.342  -9.006   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.044  -5.819   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.509  -5.343   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.973  -4.868   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.294  -3.361   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.758  -2.885   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       9.903  -3.916   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       9.583  -5.422   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.118  -5.898   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0      10.727  -6.453   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10                                                            
CONECT   14    5                                                            
CONECT   15    3   16                                                       
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   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0248877
HETATM    1  C1  UNL     1      -2.572  -2.807   0.782  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.528  -1.812   0.497  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.202  -2.060   0.517  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.454  -0.940   0.212  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.870  -0.713   0.109  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.062  -0.503   0.012  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.471  -0.231  -0.112  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.390  -1.230  -0.374  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.734  -1.010  -0.497  1.00  0.00           C  
HETATM   10  N2  UNL     1       7.196   0.247  -0.358  1.00  0.00           N  
HETATM   11  C9  UNL     1       6.320   1.234  -0.103  1.00  0.00           C  
HETATM   12 CL1  UNL     1       6.988   2.858   0.070  1.00  0.00          CL  
HETATM   13  C10 UNL     1       4.970   1.049   0.027  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.518   0.031  -0.002  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.225   1.448  -0.370  1.00  0.00           C  
HETATM   16  N3  UNL     1      -1.741  -0.510   0.174  1.00  0.00           N  
HETATM   17  C13 UNL     1      -2.987   0.165   0.044  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.057  -0.369  -0.636  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.240   0.321  -0.734  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.412   1.575  -0.160  1.00  0.00           C  
HETATM   21  F1  UNL     1      -6.554   2.271  -0.240  1.00  0.00           F  
HETATM   22  C17 UNL     1      -4.341   2.106   0.518  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.160   1.412   0.614  1.00  0.00           C  
HETATM   24  H1  UNL     1      -2.180  -3.623   1.452  1.00  0.00           H  
HETATM   25  H2  UNL     1      -2.885  -3.324  -0.152  1.00  0.00           H  
HETATM   26  H3  UNL     1      -3.399  -2.330   1.321  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.038  -2.256  -0.491  1.00  0.00           H  
HETATM   28  H5  UNL     1       7.397  -1.851  -0.705  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.276   1.861   0.234  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.072   1.925  -0.905  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.024   2.072   0.527  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.648   1.501  -1.076  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.912  -1.350  -1.081  1.00  0.00           H  
HETATM   34  H11 UNL     1      -6.075  -0.101  -1.267  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.397   3.084   0.996  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.335   1.858   1.156  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3   16
CONECT    3    4
CONECT    4    5   14   14
CONECT    5    6    6    6
CONECT    6    7
CONECT    7    8    8   13
CONECT    8    9   27
CONECT    9   10   10   28
CONECT   10   11
CONECT   11   12   13   13
CONECT   13   29
CONECT   14   15   16
CONECT   15   30   31   32
CONECT   16   17
CONECT   17   18   18   23
CONECT   18   19   33
CONECT   19   20   20   34
CONECT   20   21   22
CONECT   22   23   23   35
CONECT   23   36
END

HMDB0248877
     RDKit          3D
Basimglurant
 36 38  0  0  0  0  0  0  0  0999 V2000
   -2.5715   -2.8065    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276   -1.8116    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -2.0598    0.5167 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -0.9399    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -0.7126    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622   -0.5025    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711   -0.2305   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -1.2296   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336   -1.0105   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961    0.2466   -0.3577 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    1.2339   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879    2.8582    0.0699 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9698    1.0485    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182    0.0315   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249    1.4480   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413   -0.5096    0.1743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865    0.1646    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -0.3694   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2398    0.3213   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121    1.5746   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5537    2.2708   -0.2399 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410    2.1058    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    1.4123    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801   -3.6232    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847   -3.3245   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -2.3298    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383   -2.2555   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3966   -1.8511   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759    1.8615    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.9254   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    2.0721    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483    1.5008   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123   -1.3504   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0747   -0.1014   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    3.0844    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354    1.8580    1.1556 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  3  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16  2  1  0
 23 17  1  0
 13  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  8 27  1  0
  9 28  1  0
 13 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 18 33  1  0
 19 34  1  0
 22 35  1  0
 23 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
RO4917523	ChEMBL
RG7090	ChEMBL
2-chloro-4-(1-(4-Fluorophenyl)-2,5-dimethyl-1H-imidazol-4-ylethynyl)pyridine	MeSH

Chemical Formula

C₁₈H₁₃ClFN₃

Average Molecular Weight

325.77

Monoisotopic Molecular Weight

325.0782033

IUPAC Name

2-chloro-4-{2-[1-(4-fluorophenyl)-2,5-dimethyl-1H-imidazol-4-yl]ethynyl}pyridine

Traditional Name

2-chloro-4-{2-[1-(4-fluorophenyl)-2,5-dimethylimidazol-4-yl]ethynyl}pyridine

CAS Registry Number

Not Available

SMILES

CC1=NC(C#CC2=CC=NC(Cl)=C2)=C(C)N1C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3

InChI Key

UPZWINBEAHDTLA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Phenylimidazoles

Alternative Parents

Substituents

1-phenylimidazole
1,2,4,5-tetrasubstituted imidazole
2-halopyridine
Fluorobenzene
Halobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
N-substituted imidazole
Pyridine
Benzenoid
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organohalogen compound
Organochloride
Organofluoride
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0248877)

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	4.04	ALOGPS
logP	4.32	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	5.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.71 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	94.99 m³·mol⁻¹	ChemAxon
Polarizability	34.01 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	178.684	30932474
DeepCCS	[M-H]-	176.326	30932474
DeepCCS	[M-2H]-	210.19	30932474
DeepCCS	[M+Na]+	185.418	30932474
AllCCS	[M+H]+	175.0	32859911
AllCCS	[M+H-H2O]+	171.5	32859911
AllCCS	[M+NH4]+	178.2	32859911
AllCCS	[M+Na]+	179.1	32859911
AllCCS	[M-H]-	173.7	32859911
AllCCS	[M+Na-2H]-	172.8	32859911
AllCCS	[M+HCOO]-	171.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Basimglurant	CC1=NC(C#CC2=CC=NC(Cl)=C2)=C(C)N1C1=CC=C(F)C=C1	3762.4	Standard polar	33892256
Basimglurant	CC1=NC(C#CC2=CC=NC(Cl)=C2)=C(C)N1C1=CC=C(F)C=C1	2599.7	Standard non polar	33892256
Basimglurant	CC1=NC(C#CC2=CC=NC(Cl)=C2)=C(C)N1C1=CC=C(F)C=C1	2824.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Basimglurant GC-MS (Non-derivatized) - 70eV, Positive	splash10-05bv-0689000000-bf880119d342cc814e98	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Basimglurant 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 - Basimglurant 10V, Positive-QTOF	splash10-004i-0009000000-5f471a32b4d5f6333985	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Basimglurant 20V, Positive-QTOF	splash10-004i-0229000000-686c57d595b3fb90ffd4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Basimglurant 40V, Positive-QTOF	splash10-01p9-3951000000-bf4746a2943a7ea69aa8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Basimglurant 10V, Negative-QTOF	splash10-00di-0019000000-2d90985d404a84dd5109	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Basimglurant 20V, Negative-QTOF	splash10-00dr-0169000000-df0bb943a51b7477a80f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Basimglurant 40V, Negative-QTOF	splash10-01p9-0590000000-82e5f7e300fe25b9ed72	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Basimglurant 10V, Positive-QTOF	splash10-004i-0009000000-162ae9bdf017a3a2f2a6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Basimglurant 20V, Positive-QTOF	splash10-004i-0009000000-f25b60470035c7ec4dd2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Basimglurant 40V, Positive-QTOF	splash10-000i-0790000000-628584313c787ce48030	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Basimglurant 10V, Negative-QTOF	splash10-00di-0009000000-bbe222e32348336bce1e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Basimglurant 20V, Negative-QTOF	splash10-00di-3009000000-5dc4e5944cf8459b1d22	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Basimglurant 40V, Negative-QTOF	splash10-001i-9000000000-cd1b91ec90f6247a2193	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

DB11833

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9613635

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Basimglurant

METLIN ID

Not Available

PubChem Compound

11438771

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 Basimglurant (HMDB0248877)

MOL for HMDB0248877 (Basimglurant)

3D MOL for HMDB0248877 (Basimglurant)

3D SDF for HMDB0248877 (Basimglurant)

3D-SDF for HMDB0248877 (Basimglurant)

PDB for HMDB0248877 (Basimglurant)

3D PDB for HMDB0248877 (Basimglurant)

SMILES for HMDB0248877 (Basimglurant)

INCHI for HMDB0248877 (Basimglurant)

Structure for HMDB0248877 (Basimglurant)

3D Structure for HMDB0248877 (Basimglurant)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra