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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:46 UTC

HMDB ID

HMDB0014883

Secondary Accession Numbers

HMDB14883

Metabolite Identification

Common Name

Modafinil

Description

Modafinil is a stimulant drug marketed as a 'wakefulness promoting agent' and is one of the stimulants used in the treatment of narcolepsy. Narcolepsy is caused by dysfunction of a family of wakefulness-promoting and sleep-suppressing peptides, the orexins, whose neurons are activated by modafinil. The prexin neuron activation is associated with psychoactivation and euphoria. The exact mechanism of action is unclear, although in vitro studies have shown it to inhibit the reuptake of dopamine by binding to the dopamine reuptake pump, and lead to an increase in extracellular dopamine. Modafinil activates glutamatergic circuits while inhibiting GABA.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0248607
     RDKit          3D
Armodafinil
 34 35  0  0  0  0  0  0  0  0999 V2000
    4.4193   -0.4574    0.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299   -1.3442   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867   -2.5663   -0.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425   -0.7988   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823   -0.6231    1.0378 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.3099    0.1598    1.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846    0.0183    1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    1.3480    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132    1.4908   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070    2.7706   -1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    3.8892   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    3.7477    0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    2.4628    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235   -0.9905    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779   -2.3175    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919   -3.3465    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738   -3.0502   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -1.7349   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085   -0.7170   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136   -0.6815    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869    0.3772   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   -1.4268   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    0.2413   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559    0.1510    2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    0.6239   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221    2.9194   -2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572    4.8966   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497    4.6316    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813    2.3662    2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575   -2.6114    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585   -4.3906    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065   -3.8716   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1586   -1.4938   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    0.3275   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13  8  1  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  4 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
M  END

745
  Mrv0541 02231214582D          

 19 20  0  0  1  0            999 V2000
    3.0791    0.2846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  3 19  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014883

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)

> <INCHI_KEY>
YFGHCGITMMYXAQ-UHFFFAOYSA-N

> <FORMULA>
C15H15NO2S

> <MOLECULAR_WEIGHT>
273.35

> <EXACT_MASS>
273.082349419

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.71469098957113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-diphenylmethanesulfinylacetamide

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.5328344403333334

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.252638598305513

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.83976603780411

> <JCHEM_PKA_STRONGEST_BASIC>
-4.35941540875888

> <JCHEM_POLAR_SURFACE_AREA>
60.16

> <JCHEM_REFRACTIVITY>
77.38860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
modafinil

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248607
     RDKit          3D
Armodafinil
 34 35  0  0  0  0  0  0  0  0999 V2000
    4.4193   -0.4574    0.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299   -1.3442   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867   -2.5663   -0.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425   -0.7988   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823   -0.6231    1.0378 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.3099    0.1598    1.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846    0.0183    1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    1.3480    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132    1.4908   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070    2.7706   -1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    3.8892   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    3.7477    0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    2.4628    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235   -0.9905    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779   -2.3175    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919   -3.3465    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738   -3.0502   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -1.7349   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085   -0.7170   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136   -0.6815    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869    0.3772   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   -1.4268   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    0.2413   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559    0.1510    2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    0.6239   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221    2.9194   -2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572    4.8966   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497    4.6316    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813    2.3662    2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575   -2.6114    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585   -4.3906    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065   -3.8716   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1586   -1.4938   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    0.3275   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13  8  1  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  4 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 745                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       5.748   0.531   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       4.414  -0.239   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.080   2.071   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       4.414   4.381   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.081  -0.239   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081  -1.779   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.415   0.531   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.748   2.071   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.415  -2.549   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.415   2.071   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.748  -2.549   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.748  -0.239   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.415  -4.089   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.748   2.841   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.748  -4.089   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.082   0.531   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.081  -4.859   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.082   2.071   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414   2.841   0.000  0.00  0.00           C+0
CONECT    1    2    5    8                                                  
CONECT    2    1                                                            
CONECT    3   19                                                            
CONECT    4   19                                                            
CONECT    5    1    6    7                                                  
CONECT    6    5    9   11                                                  
CONECT    7    5   10   12                                                  
CONECT    8    1   19                                                       
CONECT    9    6   13                                                       
CONECT   10    7   14                                                       
CONECT   11    6   15                                                       
CONECT   12    7   16                                                       
CONECT   13    9   17                                                       
CONECT   14   10   18                                                       
CONECT   15   11   17                                                       
CONECT   16   12   18                                                       
CONECT   17   13   15                                                       
CONECT   18   14   16                                                       
CONECT   19    3    4    8                                                  
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0248607
HETATM    1  N1  UNL     1       4.419  -0.457   0.034  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.430  -1.344  -0.463  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.687  -2.566  -0.764  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.042  -0.799  -0.628  1.00  0.00           C  
HETATM    5  S1  UNL     1       1.382  -0.623   1.038  1.00  0.00           S  
HETATM    6  O2  UNL     1       2.310   0.160   1.927  1.00  0.00           O  
HETATM    7  C3  UNL     1      -0.285   0.018   1.043  1.00  0.00           C  
HETATM    8  C4  UNL     1      -0.403   1.348   0.404  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.413   1.491  -0.979  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.507   2.771  -1.477  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.590   3.889  -0.676  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.581   3.748   0.704  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.486   2.463   1.196  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.223  -0.990   0.534  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.878  -2.317   0.701  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.692  -3.346   0.241  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.874  -3.050  -0.400  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.220  -1.735  -0.567  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.409  -0.717  -0.107  1.00  0.00           C  
HETATM   20  H1  UNL     1       4.814  -0.681   0.993  1.00  0.00           H  
HETATM   21  H2  UNL     1       4.787   0.377  -0.455  1.00  0.00           H  
HETATM   22  H3  UNL     1       1.419  -1.427  -1.262  1.00  0.00           H  
HETATM   23  H4  UNL     1       2.167   0.241  -1.034  1.00  0.00           H  
HETATM   24  H5  UNL     1      -0.556   0.151   2.131  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.351   0.624  -1.596  1.00  0.00           H  
HETATM   26  H7  UNL     1      -0.522   2.919  -2.568  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.657   4.897  -1.095  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.650   4.632   1.315  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.481   2.366   2.300  1.00  0.00           H  
HETATM   30  H11 UNL     1       0.057  -2.611   1.205  1.00  0.00           H  
HETATM   31  H12 UNL     1      -1.358  -4.391   0.403  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.507  -3.872  -0.767  1.00  0.00           H  
HETATM   33  H14 UNL     1      -4.159  -1.494  -1.074  1.00  0.00           H  
HETATM   34  H15 UNL     1      -2.714   0.327  -0.256  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3    3    4
CONECT    4    5   22   23
CONECT    5    6    6    7
CONECT    7    8   14   24
CONECT    8    9    9   13
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   11   12   27
CONECT   12   13   13   28
CONECT   13   29
CONECT   14   15   15   19
CONECT   15   16   30
CONECT   16   17   17   31
CONECT   17   18   32
CONECT   18   19   19   33
CONECT   19   34
END

HMDB0248607
     RDKit          3D
Armodafinil
 34 35  0  0  0  0  0  0  0  0999 V2000
    4.4193   -0.4574    0.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299   -1.3442   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867   -2.5663   -0.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425   -0.7988   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823   -0.6231    1.0378 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.3099    0.1598    1.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846    0.0183    1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    1.3480    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132    1.4908   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070    2.7706   -1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    3.8892   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    3.7477    0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    2.4628    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235   -0.9905    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779   -2.3175    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919   -3.3465    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738   -3.0502   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -1.7349   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085   -0.7170   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136   -0.6815    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869    0.3772   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   -1.4268   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    0.2413   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559    0.1510    2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    0.6239   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221    2.9194   -2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572    4.8966   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497    4.6316    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813    2.3662    2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575   -2.6114    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585   -4.3906    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065   -3.8716   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1586   -1.4938   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    0.3275   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13  8  1  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  4 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Provigil	Kegg
2-[(Diphenylmethyl)sulphinyl]acetamide	Generator
Moderateafinil	HMDB
2-((Diphenylmethyl)sulfinyl)acetamide	MeSH, HMDB
Alertec	MeSH, HMDB
Merckle brand OF modafinil	MeSH, HMDB
Cephalon brand OF modafinil	MeSH, HMDB
Cephalon brand OF modafinil, reformulated	MeSH, HMDB
Vigil	MeSH, HMDB
Benzhydrylsulfinylacetamide	MeSH, HMDB
CEPA brand OF modafinil	MeSH, HMDB
Lafon brand OF modafinil	MeSH, HMDB
Modiodal	MeSH, HMDB
Nourypharma brand OF modafinil	MeSH, HMDB
Sparlon	MeSH, HMDB
Draxis brand OF modafinil	MeSH, HMDB
Modafinil	MeSH
R-Modafinil	MeSH, HMDB
Nuvigil	MeSH, HMDB
2-((R)-(Diphenylmethyl)sulfinyl)acetamide	MeSH, HMDB
Armodafinil	MeSH, HMDB
R Modafinil	MeSH, HMDB

Chemical Formula

C₁₅H₁₅NO₂S

Average Molecular Weight

273.35

Monoisotopic Molecular Weight

273.082349419

IUPAC Name

2-diphenylmethanesulfinylacetamide

Traditional Name

modafinil

CAS Registry Number

68693-11-8

SMILES

NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)

InChI Key

YFGHCGITMMYXAQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Benzyl alkyl sulfoxide
Benzyl sulfoxide
Carboxamide group
Primary carboxylic acid amide
Sulfoxide
Sulfinyl compound
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monocarboxylic acid amide (CHEBI:77585 )
sulfoxide (CHEBI:77585 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0014883)

Process

Not Available

Role

Industrial application

Central nervous system stimulant (HMDB: HMDB0014883)
Eugeroic (HMDB: HMDB0014883)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	164 - 166 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.62 g/L	Not Available
LogP	0.6	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.62 g/L	ALOGPS
logP	1.75	ALOGPS
logP	1.53	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.84	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.16 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	77.39 m³·mol⁻¹	ChemAxon
Polarizability	28.71 Å³	ChemAxon
Number of Rings	2	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
DarkChem	[M+H]+	163.706	31661259
DarkChem	[M-H]-	158.507	31661259
DeepCCS	[M+H]+	158.502	30932474
DeepCCS	[M-H]-	156.144	30932474
DeepCCS	[M-2H]-	189.03	30932474
DeepCCS	[M+Na]+	164.595	30932474
AllCCS	[M+H]+	162.2	32859911
AllCCS	[M+H-H2O]+	158.5	32859911
AllCCS	[M+NH4]+	165.6	32859911
AllCCS	[M+Na]+	166.6	32859911
AllCCS	[M-H]-	163.2	32859911
AllCCS	[M+Na-2H]-	163.1	32859911
AllCCS	[M+HCOO]-	163.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Modafinil	NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	4144.0	Standard polar	33892256
Modafinil	NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	2323.5	Standard non polar	33892256
Modafinil	NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	2446.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Modafinil,1TMS,isomer #1	C[Si](C)(C)NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	2404.2	Semi standard non polar	33892256
Modafinil,1TMS,isomer #1	C[Si](C)(C)NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	2359.4	Standard non polar	33892256
Modafinil,1TMS,isomer #1	C[Si](C)(C)NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	3154.6	Standard polar	33892256
Modafinil,2TMS,isomer #1	C[Si](C)(C)N(C(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	2413.0	Semi standard non polar	33892256
Modafinil,2TMS,isomer #1	C[Si](C)(C)N(C(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	2464.4	Standard non polar	33892256
Modafinil,2TMS,isomer #1	C[Si](C)(C)N(C(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	2983.0	Standard polar	33892256
Modafinil,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	2567.9	Semi standard non polar	33892256
Modafinil,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	2529.6	Standard non polar	33892256
Modafinil,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	3204.0	Standard polar	33892256
Modafinil,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2837.4	Semi standard non polar	33892256
Modafinil,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2856.2	Standard non polar	33892256
Modafinil,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3076.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Modafinil GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-2900000000-528a0bbea5cbea3771e1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Modafinil GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Modafinil 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Modafinil 35V, Positive-QTOF	splash10-014i-0900000000-e85eba164d5df6d6552e	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Modafinil 10V, Positive-QTOF	splash10-00di-0390000000-c3fbad26370e7ff03677	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Modafinil 20V, Positive-QTOF	splash10-0560-1190000000-55b81c4a8b771b4a2bf5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Modafinil 40V, Positive-QTOF	splash10-02bf-8920000000-9bdc4395d4fc1f10feaa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Modafinil 10V, Negative-QTOF	splash10-00di-2190000000-a8f51eb41df43ec99388	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Modafinil 20V, Negative-QTOF	splash10-006x-8390000000-595fb55087a29048faca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Modafinil 40V, Negative-QTOF	splash10-05mo-9500000000-66e73e7a840f3754f786	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Modafinil 10V, Positive-QTOF	splash10-014i-0900000000-c692fb05e504a5da303a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Modafinil 20V, Positive-QTOF	splash10-014i-0900000000-c692fb05e504a5da303a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Modafinil 40V, Positive-QTOF	splash10-014i-0900000000-1fe50a8d9579a6198a36	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Modafinil 10V, Negative-QTOF	splash10-024i-0190000000-06b6e8449d4102829ac2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Modafinil 20V, Negative-QTOF	splash10-0udi-7900000000-4df9193e933f8acc3b4b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Modafinil 40V, Negative-QTOF	splash10-03di-9310000000-7866ba7c4275aa6d34a0	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00745	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00745	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4088

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

77585

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

Ishizuka T, Sakamoto Y, Sakurai T, Yamatodani A: Modafinil increases histamine release in the anterior hypothalamus of rats. Neurosci Lett. 2003 Mar 20;339(2):143-6. [PubMed:12614915 ]
Lindsay SE, Gudelsky GA, Heaton PC: Use of modafinil for the treatment of attention deficit/hyperactivity disorder. Ann Pharmacother. 2006 Oct;40(10):1829-33. Epub 2006 Sep 5. [PubMed:16954326 ]

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Robertson P Jr, Hellriegel ET: Clinical pharmacokinetic profile of modafinil. Clin Pharmacokinet. 2003;42(2):123-37. [PubMed:12537513 ]
Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

2. Cytochrome P450 2C9

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:: CYP2C9
Uniprot ID:: P11712
Molecular weight:: 55627.365

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

3. Cytochrome P450 2C19

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:: CYP2C19
Uniprot ID:: P33261
Molecular weight:: 55944.565

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

4. Cytochrome P450 2B6

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,4-cineole 2-exo-monooxygenase.
Gene Name:: CYP2B6
Uniprot ID:: P20813
Molecular weight:: 56277.81

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

5. Cytochrome P450 3A5

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:: CYP3A5
Uniprot ID:: P20815
Molecular weight:: 57108.065

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

6. Cytochrome P450 1A2

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:: CYP1A2
Uniprot ID:: P05177
Molecular weight:: 58406.915

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

7. Sodium-dependent dopamine transporter

General function:: Involved in neurotransmitter:sodium symporter activity
Specific function:: Amine transporter. Terminates the action of dopamine by its high affinity sodium-dependent reuptake into presynaptic terminals.
Gene Name:: SLC6A3
Uniprot ID:: Q01959
Molecular weight:: 68494.255

References

Zhou J, He R, Johnson KM, Ye Y, Kozikowski AP: Piperidine-based nocaine/modafinil hybrid ligands as highly potent monoamine transporter inhibitors: efficient drug discovery by rational lead hybridization. J Med Chem. 2004 Nov 18;47(24):5821-4. [PubMed:15537337 ]
Madras BK, Xie Z, Lin Z, Jassen A, Panas H, Lynch L, Johnson R, Livni E, Spencer TJ, Bonab AA, Miller GM, Fischman AJ: Modafinil occupies dopamine and norepinephrine transporters in vivo and modulates the transporters and trace amine activity in vitro. J Pharmacol Exp Ther. 2006 Nov;319(2):561-9. Epub 2006 Aug 2. [PubMed:16885432 ]
Swanson JM: Role of executive function in ADHD. J Clin Psychiatry. 2003;64 Suppl 14:35-9. [PubMed:14658934 ]
Dopheide MM, Morgan RE, Rodvelt KR, Schachtman TR, Miller DK: Modafinil evokes striatal [(3)H]dopamine release and alters the subjective properties of stimulants. Eur J Pharmacol. 2007 Jul 30;568(1-3):112-23. Epub 2007 Apr 5. [PubMed:17477916 ]
Wisor JP, Nishino S, Sora I, Uhl GH, Mignot E, Edgar DM: Dopaminergic role in stimulant-induced wakefulness. J Neurosci. 2001 Mar 1;21(5):1787-94. [PubMed:11222668 ]

Enzyme Details

8. Alpha-1B adrenergic receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This alpha-adrenergic receptor mediates its action by association with G proteins that activate a phosphatidylinositol- calcium second messenger system
Gene Name:: ADRA1B
Uniprot ID:: P35368
Molecular weight:: 56835.4

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Chen CR, Qu WM, Qiu MH, Xu XH, Yao MH, Urade Y, Huang ZL: Modafinil exerts a dose-dependent antiepileptic effect mediated by adrenergic alpha1 and histaminergic H1 receptors in mice. Neuropharmacology. 2007 Sep;53(4):534-41. Epub 2007 Jun 30. [PubMed:17681557 ]

Showing metabocard for Modafinil (HMDB0014883)

MOL for HMDB0014883 (Modafinil)

3D MOL for HMDB0014883 (Modafinil)

3D SDF for HMDB0014883 (Modafinil)

3D-SDF for HMDB0014883 (Modafinil)

PDB for HMDB0014883 (Modafinil)

3D PDB for HMDB0014883 (Modafinil)

SMILES for HMDB0014883 (Modafinil)

INCHI for HMDB0014883 (Modafinil)

Structure for HMDB0014883 (Modafinil)

3D Structure for HMDB0014883 (Modafinil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

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