Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:51:06 UTC

Update Date

2021-09-26 23:06:36 UTC

HMDB ID

HMDB0253413

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Imidafenacin

Description

Imidafenacin, also known as uritos or staybla, 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. Imidafenacin is a drug which is used in the treatment of overactive bladder [fda label]. Imidafenacin is a very strong basic compound (based on its pKa). Imidafenacin (INN) is a urinary antispasmodic of the anticholinergic class. This compound has been identified in human blood as reported by (PMID: 31557052 ). Imidafenacin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Imidafenacin 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

HMDB0253413
     RDKit          3D
Imidafenacin
 45 47  0  0  0  0  0  0  0  0999 V2000
    3.2890    1.4027    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661    0.4005    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -0.2740    0.5852 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781   -1.0927   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938   -0.9102   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    0.0073   -0.5064 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    0.4659   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494   -0.4817   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -0.1195   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582   -0.2041   -2.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232   -1.4611   -2.6920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923    0.7079   -2.8224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943   -1.1997   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -1.5430   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049   -2.5278   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274   -3.2026    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936   -2.8880    1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -1.8921    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    1.2045   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074    1.8084   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    3.0623   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058    3.7576    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    3.1564    1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626    1.9155    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7012    0.9336    2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    1.8714    2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150    2.2249    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -1.7726   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -1.4196   -2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    0.2676   -2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608    1.5190   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -0.4523    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322   -1.4776   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758   -1.6793   -2.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233   -2.0869   -2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554   -1.0007   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5017   -2.7661   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131   -3.9735    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509   -3.4088    2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -1.6387    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    1.3622   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    3.5225   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464    4.7408    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752    3.6956    2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    1.4460    1.3345 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  6  2  1  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
M  END


  Mrv1572010261513472D          

 24 26  0  0  0  0            999 V2000
   -2.1189    0.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012   -0.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012   -0.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883    0.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883    1.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985    2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235    2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    1.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598    0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598    1.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    1.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    1.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -1.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -1.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   -2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578   -2.0260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -1.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  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
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253413

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC=CN1CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24)

> <INCHI_KEY>
SQKXYSGRELMAAU-UHFFFAOYSA-N

> <FORMULA>
C20H21N3O

> <MOLECULAR_WEIGHT>
319.408

> <EXACT_MASS>
319.168462308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.03459314305546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-methyl-1H-imidazol-1-yl)-2,2-diphenylbutanamide

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.764839751

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.113920214358018

> <JCHEM_PKA_STRONGEST_BASIC>
7.3491489038116065

> <JCHEM_POLAR_SURFACE_AREA>
60.910000000000004

> <JCHEM_REFRACTIVITY>
94.8564

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imidafenacin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253413
     RDKit          3D
Imidafenacin
 45 47  0  0  0  0  0  0  0  0999 V2000
    3.2890    1.4027    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661    0.4005    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -0.2740    0.5852 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781   -1.0927   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938   -0.9102   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    0.0073   -0.5064 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    0.4659   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494   -0.4817   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -0.1195   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582   -0.2041   -2.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232   -1.4611   -2.6920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923    0.7079   -2.8224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943   -1.1997   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -1.5430   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049   -2.5278   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274   -3.2026    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936   -2.8880    1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -1.8921    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    1.2045   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074    1.8084   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    3.0623   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058    3.7576    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    3.1564    1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626    1.9155    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7012    0.9336    2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    1.8714    2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150    2.2249    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -1.7726   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -1.4196   -2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    0.2676   -2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608    1.5190   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -0.4523    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322   -1.4776   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758   -1.6793   -2.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233   -2.0869   -2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554   -1.0007   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5017   -2.7661   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131   -3.9735    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509   -3.4088    2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -1.6387    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    1.3622   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    3.5225   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464    4.7408    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752    3.6956    2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    1.4460    1.3345 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  6  2  1  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
M  END

HEADER    PROTEIN                                 26-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-OCT-15         0                                  
HETATM    1  O   UNK     0      -3.955   0.556   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.616  -0.219   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.616  -1.759   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.285   0.556   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.051   1.886   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.285   3.226   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.051   4.557   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.591   4.557   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.365   3.226   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.591   1.886   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.055   1.321   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.385   0.556   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.725   1.321   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.725   2.861   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.385   3.636   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.055   2.861   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.510  -0.784   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.030  -0.784   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.804  -2.114   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.176  -3.527   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.315  -4.557   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       3.655  -3.782   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       3.335  -2.278   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.365  -1.130   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   11   17                                             
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    5    9                                                       
CONECT   11    4   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   11   15                                                       
CONECT   17    4   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   19   22   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0253413
HETATM    1  C1  UNL     1       3.289   1.403   1.545  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.766   0.400   0.579  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.923  -0.274   0.585  1.00  0.00           N  
HETATM    4  C3  UNL     1       4.978  -1.093  -0.467  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.794  -0.910  -1.152  1.00  0.00           C  
HETATM    6  N2  UNL     1       3.054   0.007  -0.506  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.740   0.466  -0.920  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.749  -0.482  -0.239  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.672  -0.120  -0.572  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.758  -0.204  -2.063  1.00  0.00           C  
HETATM   11  N3  UNL     1      -0.423  -1.461  -2.692  1.00  0.00           N  
HETATM   12  O1  UNL     1      -1.092   0.708  -2.822  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.594  -1.200  -0.065  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.743  -1.543  -0.748  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.605  -2.528  -0.299  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.327  -3.203   0.868  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.194  -2.888   1.575  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.348  -1.892   1.096  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.106   1.204  -0.130  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.207   1.808  -0.703  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.657   3.062  -0.308  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.006   3.758   0.688  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.902   3.156   1.266  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.463   1.915   0.871  1.00  0.00           C  
HETATM   25  H1  UNL     1       2.701   0.934   2.364  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.172   1.871   2.056  1.00  0.00           H  
HETATM   27  H3  UNL     1       2.715   2.225   1.101  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.766  -1.773  -0.757  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.488  -1.420  -2.074  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.684   0.268  -2.027  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.561   1.519  -0.697  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.951  -0.452   0.849  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.932  -1.478  -0.691  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.576  -1.679  -2.880  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.223  -2.087  -2.924  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.955  -1.001  -1.681  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.502  -2.766  -0.873  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.013  -3.973   1.209  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.951  -3.409   2.505  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.445  -1.639   1.658  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.808   1.362  -1.488  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.520   3.523  -0.766  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.346   4.741   1.007  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.375   3.696   2.057  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.396   1.446   1.334  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    6
CONECT    3    4
CONECT    4    5    5   28
CONECT    5    6   29
CONECT    6    7
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   13   19
CONECT   10   11   12   12
CONECT   11   34   35
CONECT   13   14   14   18
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   16   17   38
CONECT   17   18   18   39
CONECT   18   40
CONECT   19   20   20   24
CONECT   20   21   41
CONECT   21   22   22   42
CONECT   22   23   43
CONECT   23   24   24   44
CONECT   24   45
END

HMDB0253413
     RDKit          3D
Imidafenacin
 45 47  0  0  0  0  0  0  0  0999 V2000
    3.2890    1.4027    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661    0.4005    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -0.2740    0.5852 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781   -1.0927   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938   -0.9102   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    0.0073   -0.5064 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    0.4659   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494   -0.4817   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -0.1195   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582   -0.2041   -2.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232   -1.4611   -2.6920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923    0.7079   -2.8224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943   -1.1997   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -1.5430   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049   -2.5278   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274   -3.2026    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936   -2.8880    1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -1.8921    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    1.2045   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074    1.8084   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    3.0623   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058    3.7576    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    3.1564    1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626    1.9155    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7012    0.9336    2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    1.8714    2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150    2.2249    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -1.7726   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -1.4196   -2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    0.2676   -2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608    1.5190   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -0.4523    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322   -1.4776   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758   -1.6793   -2.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233   -2.0869   -2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554   -1.0007   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5017   -2.7661   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131   -3.9735    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509   -3.4088    2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -1.6387    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    1.3622   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    3.5225   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464    4.7408    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752    3.6956    2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    1.4460    1.3345 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  6  2  1  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Uritos	Kegg
Staybla	Kegg
KRP 197	MeSH
KRP-197	MeSH

Chemical Formula

C₂₀H₂₁N₃O

Average Molecular Weight

319.408

Monoisotopic Molecular Weight

319.168462308

IUPAC Name

4-(2-methyl-1H-imidazol-1-yl)-2,2-diphenylbutanamide

Traditional Name

imidafenacin

CAS Registry Number

Not Available

SMILES

CC1=NC=CN1CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24)

InChI Key

SQKXYSGRELMAAU-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
Phenylacetamide
Fatty amide
N-substituted imidazole
Fatty acyl
Azole
Imidazole
Heteroaromatic compound
Primary carboxylic acid amide
Carboxamide group
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
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)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.81	ALOGPS
logP	2.76	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	16.11	ChemAxon
pKa (Strongest Basic)	7.35	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.91 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	94.86 m³·mol⁻¹	ChemAxon
Polarizability	35.03 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	175.266	30932474
DeepCCS	[M-H]-	172.908	30932474
DeepCCS	[M-2H]-	206.751	30932474
DeepCCS	[M+Na]+	182.339	30932474
AllCCS	[M+H]+	176.8	32859911
AllCCS	[M+H-H2O]+	173.4	32859911
AllCCS	[M+NH4]+	180.0	32859911
AllCCS	[M+Na]+	180.9	32859911
AllCCS	[M-H]-	182.2	32859911
AllCCS	[M+Na-2H]-	181.9	32859911
AllCCS	[M+HCOO]-	181.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Imidafenacin	CC1=NC=CN1CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1	3786.6	Standard polar	33892256
Imidafenacin	CC1=NC=CN1CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1	2798.6	Standard non polar	33892256
Imidafenacin	CC1=NC=CN1CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1	2953.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Imidafenacin,1TMS,isomer #1	CC1=NC=CN1CCC(C(=O)N[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2789.9	Semi standard non polar	33892256
Imidafenacin,1TMS,isomer #1	CC1=NC=CN1CCC(C(=O)N[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2587.0	Standard non polar	33892256
Imidafenacin,1TMS,isomer #1	CC1=NC=CN1CCC(C(=O)N[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	3381.8	Standard polar	33892256
Imidafenacin,2TMS,isomer #1	CC1=NC=CN1CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2833.3	Semi standard non polar	33892256
Imidafenacin,2TMS,isomer #1	CC1=NC=CN1CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2707.6	Standard non polar	33892256
Imidafenacin,2TMS,isomer #1	CC1=NC=CN1CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	3223.0	Standard polar	33892256
Imidafenacin,1TBDMS,isomer #1	CC1=NC=CN1CCC(C(=O)N[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	3016.0	Semi standard non polar	33892256
Imidafenacin,1TBDMS,isomer #1	CC1=NC=CN1CCC(C(=O)N[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2814.2	Standard non polar	33892256
Imidafenacin,1TBDMS,isomer #1	CC1=NC=CN1CCC(C(=O)N[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	3457.0	Standard polar	33892256
Imidafenacin,2TBDMS,isomer #1	CC1=NC=CN1CCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	3300.2	Semi standard non polar	33892256
Imidafenacin,2TBDMS,isomer #1	CC1=NC=CN1CCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	3092.0	Standard non polar	33892256
Imidafenacin,2TBDMS,isomer #1	CC1=NC=CN1CCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	3328.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Imidafenacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-07r4-8591000000-207c69b6c9d77434a717	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Imidafenacin 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 - Imidafenacin 10V, Positive-QTOF	splash10-00di-0019000000-62826784277d409c8bfe	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imidafenacin 20V, Positive-QTOF	splash10-0udi-3279000000-1709e6b25c759c5be201	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imidafenacin 40V, Positive-QTOF	splash10-053u-9330000000-ed9e58fa4ba3066a6e33	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imidafenacin 10V, Negative-QTOF	splash10-014i-1019000000-0dff92e1ddc4a2e3c819	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imidafenacin 20V, Negative-QTOF	splash10-001i-9012000000-3184991d31d10c605a1b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imidafenacin 40V, Negative-QTOF	splash10-0006-9000000000-a4f92cc6828d6c6b9d36	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imidafenacin 10V, Positive-QTOF	splash10-00di-0009000000-6e27faeeb0d421fbbbbd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imidafenacin 20V, Positive-QTOF	splash10-00dr-0595000000-ed731ebe123eeba9b5c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imidafenacin 40V, Positive-QTOF	splash10-0006-1920000000-e8fad50bfdeab8853859	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imidafenacin 10V, Negative-QTOF	splash10-016r-1179000000-faa68cb4f53defc58cb5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imidafenacin 20V, Negative-QTOF	splash10-0006-4930000000-521492bd465ab4282aaf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imidafenacin 40V, Negative-QTOF	splash10-0007-4900000000-5909ae468d65b35b6278	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

DB09262

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Imidafenacin

METLIN ID

Not Available

PubChem Compound

6433090

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 Imidafenacin (HMDB0253413)

MOL for HMDB0253413 (Imidafenacin)

3D MOL for HMDB0253413 (Imidafenacin)

3D SDF for HMDB0253413 (Imidafenacin)

3D-SDF for HMDB0253413 (Imidafenacin)

PDB for HMDB0253413 (Imidafenacin)

3D PDB for HMDB0253413 (Imidafenacin)

SMILES for HMDB0253413 (Imidafenacin)

INCHI for HMDB0253413 (Imidafenacin)

Structure for HMDB0253413 (Imidafenacin)

3D Structure for HMDB0253413 (Imidafenacin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra