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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:02:44 UTC

Update Date

2021-09-26 23:04:37 UTC

HMDB ID

HMDB0252196

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fendiline

Description

Fendiline, also known as sensit, 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. Fendiline is a very strong basic compound (based on its pKa). Fendiline is a coronary vasodilator which inhibits calcium function in muscle cells in excitation-contraction coupling. Fendiline is non-selective. It has been proposed as an antiarrhythmic and antianginal agent. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fendiline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fendiline 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

HMDB0252196
     RDKit          3D
Fendiline
 49 51  0  0  0  0  0  0  0  0999 V2000
    2.9094   -2.6061   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080   -1.1620   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -1.0216   -1.5285 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -0.1909   -1.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420   -0.7361   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -0.1117   -0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358   -0.9304    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350   -0.5620    1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729   -1.2380    2.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -2.2570    1.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715   -2.6141    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313   -1.9362   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152    1.2618   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685    2.1718   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319    3.4537    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252    3.8586    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    2.9434   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500    1.6841   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -0.2696   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651   -0.7156   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9419    0.0996    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155    1.4206    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028    1.8710    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489    1.0430    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142   -2.9242   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -3.2855    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -2.5752    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -1.0225    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394   -1.9607   -1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208    0.8302   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -0.1854   -2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839   -1.8039   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -0.9351    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3608   -0.2956   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006    0.2438    1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -0.9273    3.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7536   -2.7759    2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9087   -3.4112    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412   -2.1460   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562    1.9381    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769    4.2007    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916    4.8572    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105    3.2660   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    0.9975   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706   -1.7293   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9708   -0.2657    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124    2.0920    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768    2.9009    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304    1.4609    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 12  7  1  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
M  END

  Mrv0541 06101408412D          

 24 26  0  0  0  0            999 V2000
    3.5723   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  2  0  0  0  0
 21 14  1  0  0  0  0
 22 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252196

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(NCCC(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3

> <INCHI_KEY>
NMKSAYKQLCHXDK-UHFFFAOYSA-N

> <FORMULA>
C23H25N

> <MOLECULAR_WEIGHT>
315.4513

> <EXACT_MASS>
315.198699805

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
37.619725839338486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,3-diphenylpropyl)(1-phenylethyl)amine

> <ALOGPS_LOGP>
5.63

> <JCHEM_LOGP>
5.826695726666667

> <ALOGPS_LOGS>
-6.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.069546266056747

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
102.337

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sensit

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252196
     RDKit          3D
Fendiline
 49 51  0  0  0  0  0  0  0  0999 V2000
    2.9094   -2.6061   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080   -1.1620   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -1.0216   -1.5285 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -0.1909   -1.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420   -0.7361   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -0.1117   -0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358   -0.9304    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350   -0.5620    1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729   -1.2380    2.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -2.2570    1.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715   -2.6141    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313   -1.9362   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152    1.2618   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685    2.1718   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319    3.4537    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252    3.8586    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    2.9434   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500    1.6841   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -0.2696   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651   -0.7156   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9419    0.0996    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155    1.4206    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028    1.8710    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489    1.0430    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142   -2.9242   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -3.2855    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -2.5752    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -1.0225    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394   -1.9607   -1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208    0.8302   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -0.1854   -2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839   -1.8039   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -0.9351    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3608   -0.2956   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006    0.2438    1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -0.9273    3.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7536   -2.7759    2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9087   -3.4112    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412   -2.1460   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562    1.9381    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769    4.2007    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916    4.8572    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105    3.2660   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    0.9975   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706   -1.7293   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9708   -0.2657    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124    2.0920    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768    2.9009    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304    1.4609    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 12  7  1  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
M  END

HEADER    PROTEIN                                 10-JUN-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JUN-14         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
CONECT    1   19                                                            
CONECT    2    5    6                                                       
CONECT    3    7    8                                                       
CONECT    4    9   10                                                       
CONECT    5    2   11                                                       
CONECT    6    2   12                                                       
CONECT    7    3   13                                                       
CONECT    8    3   14                                                       
CONECT    9    4   15                                                       
CONECT   10    4   16                                                       
CONECT   11    5   20                                                       
CONECT   12    6   20                                                       
CONECT   13    7   21                                                       
CONECT   14    8   21                                                       
CONECT   15    9   22                                                       
CONECT   16   10   22                                                       
CONECT   17   18   23                                                       
CONECT   18   17   24                                                       
CONECT   19    1   20   24                                                  
CONECT   20   11   12   19                                                  
CONECT   21   13   14   23                                                  
CONECT   22   15   16   23                                                  
CONECT   23   17   21   22                                                  
CONECT   24   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0252196
HETATM    1  C1  UNL     1       2.909  -2.606  -0.060  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.408  -1.162  -0.290  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.769  -1.022  -1.528  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.595  -0.191  -1.631  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.542  -0.736  -0.847  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.853  -0.112  -0.917  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.736  -0.930   0.027  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.635  -0.562   1.354  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.373  -1.238   2.302  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.181  -2.257   1.873  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.271  -2.614   0.538  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.531  -1.936  -0.415  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.115   1.262  -0.557  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.269   2.172  -0.013  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.732   3.454   0.281  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.025   3.859   0.047  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.897   2.943  -0.504  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.450   1.684  -0.796  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.557  -0.270  -0.013  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.865  -0.716  -0.069  1.00  0.00           C  
HETATM   21  C20 UNL     1       5.942   0.100   0.228  1.00  0.00           C  
HETATM   22  C21 UNL     1       5.716   1.421   0.600  1.00  0.00           C  
HETATM   23  C22 UNL     1       4.403   1.871   0.657  1.00  0.00           C  
HETATM   24  C23 UNL     1       3.349   1.043   0.358  1.00  0.00           C  
HETATM   25  H1  UNL     1       3.514  -2.924  -0.938  1.00  0.00           H  
HETATM   26  H2  UNL     1       2.082  -3.286   0.154  1.00  0.00           H  
HETATM   27  H3  UNL     1       3.603  -2.575   0.812  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.687  -1.022   0.586  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.539  -1.961  -1.930  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.921   0.830  -1.402  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.313  -0.185  -2.721  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.684  -1.804  -1.240  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.282  -0.935   0.225  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.361  -0.296  -1.923  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.001   0.244   1.688  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.278  -0.927   3.332  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.754  -2.776   2.642  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.909  -3.411   0.240  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.541  -2.146  -1.473  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.256   1.938   0.207  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.077   4.201   0.711  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.392   4.857   0.275  1.00  0.00           H  
HETATM   43  H19 UNL     1      -4.911   3.266  -0.682  1.00  0.00           H  
HETATM   44  H20 UNL     1      -4.177   0.997  -1.225  1.00  0.00           H  
HETATM   45  H21 UNL     1       5.071  -1.729  -0.354  1.00  0.00           H  
HETATM   46  H22 UNL     1       6.971  -0.266   0.177  1.00  0.00           H  
HETATM   47  H23 UNL     1       6.512   2.092   0.839  1.00  0.00           H  
HETATM   48  H24 UNL     1       4.177   2.901   0.948  1.00  0.00           H  
HETATM   49  H25 UNL     1       2.330   1.461   0.429  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   19   28
CONECT    3    4   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   13   34
CONECT    7    8    8   12
CONECT    8    9   35
CONECT    9   10   10   36
CONECT   10   11   37
CONECT   11   12   12   38
CONECT   12   39
CONECT   13   14   14   18
CONECT   14   15   40
CONECT   15   16   16   41
CONECT   16   17   42
CONECT   17   18   18   43
CONECT   18   44
CONECT   19   20   20   24
CONECT   20   21   45
CONECT   21   22   22   46
CONECT   22   23   47
CONECT   23   24   24   48
CONECT   24   49
END

HMDB0252196
     RDKit          3D
Fendiline
 49 51  0  0  0  0  0  0  0  0999 V2000
    2.9094   -2.6061   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080   -1.1620   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -1.0216   -1.5285 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -0.1909   -1.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420   -0.7361   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -0.1117   -0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358   -0.9304    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350   -0.5620    1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729   -1.2380    2.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -2.2570    1.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715   -2.6141    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313   -1.9362   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152    1.2618   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685    2.1718   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319    3.4537    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252    3.8586    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    2.9434   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500    1.6841   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -0.2696   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651   -0.7156   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9419    0.0996    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155    1.4206    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028    1.8710    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489    1.0430    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142   -2.9242   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -3.2855    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -2.5752    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -1.0225    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394   -1.9607   -1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208    0.8302   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -0.1854   -2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839   -1.8039   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -0.9351    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3608   -0.2956   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006    0.2438    1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -0.9273    3.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7536   -2.7759    2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9087   -3.4112    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412   -2.1460   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562    1.9381    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769    4.2007    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916    4.8572    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105    3.2660   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    0.9975   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706   -1.7293   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9708   -0.2657    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124    2.0920    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768    2.9009    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304    1.4609    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 12  7  1  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Fendiline hydrochloride	MeSH
Sensit	MeSH
Hydrochloride, fendiline	MeSH
Fendilin	MeSH
Senzit	MeSH
Celltech brand OF fendiline hydrochloride	MeSH

Chemical Formula

C₂₃H₂₅N

Average Molecular Weight

315.4513

Monoisotopic Molecular Weight

315.198699805

IUPAC Name

(3,3-diphenylpropyl)(1-phenylethyl)amine

Traditional Name

sensit

CAS Registry Number

Not Available

SMILES

CC(NCCC(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3

InChI Key

NMKSAYKQLCHXDK-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
Aralkylamine
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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: HMDB0252196)

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	5.63	ALOGPS
logP	5.83	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Basic)	10.07	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	102.34 m³·mol⁻¹	ChemAxon
Polarizability	37.62 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	176.336	30932474
DeepCCS	[M-H]-	173.978	30932474
DeepCCS	[M-2H]-	206.925	30932474
DeepCCS	[M+Na]+	182.429	30932474
AllCCS	[M+H]+	180.8	32859911
AllCCS	[M+H-H2O]+	177.4	32859911
AllCCS	[M+NH4]+	183.9	32859911
AllCCS	[M+Na]+	184.8	32859911
AllCCS	[M-H]-	185.4	32859911
AllCCS	[M+Na-2H]-	185.0	32859911
AllCCS	[M+HCOO]-	184.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fendiline	CC(NCCC(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1	3201.8	Standard polar	33892256
Fendiline	CC(NCCC(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1	2439.8	Standard non polar	33892256
Fendiline	CC(NCCC(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1	2351.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fendiline,1TMS,isomer #1	CC(C1=CC=CC=C1)N(CCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	2584.8	Semi standard non polar	33892256
Fendiline,1TMS,isomer #1	CC(C1=CC=CC=C1)N(CCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	2650.4	Standard non polar	33892256
Fendiline,1TMS,isomer #1	CC(C1=CC=CC=C1)N(CCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	3360.8	Standard polar	33892256
Fendiline,1TBDMS,isomer #1	CC(C1=CC=CC=C1)N(CCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2832.8	Semi standard non polar	33892256
Fendiline,1TBDMS,isomer #1	CC(C1=CC=CC=C1)N(CCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2849.0	Standard non polar	33892256
Fendiline,1TBDMS,isomer #1	CC(C1=CC=CC=C1)N(CCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3412.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fendiline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-0910000000-7e1f01f89eae38c039fb	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fendiline 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 - Fendiline 10V, Positive-QTOF	splash10-014i-0409000000-7c1b2ce6b2f6cd1521e9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fendiline 20V, Positive-QTOF	splash10-066s-0912000000-8317b5d44033ee6e767c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fendiline 40V, Positive-QTOF	splash10-066r-2900000000-9a7d9d531f49f2417234	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fendiline 10V, Negative-QTOF	splash10-03di-0009000000-c93d515bdb06e61dfcbf	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fendiline 20V, Negative-QTOF	splash10-03di-0219000000-2f6ca3c7aa14f05af5d1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fendiline 40V, Negative-QTOF	splash10-004i-5930000000-a6857f3c03076f3578d2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fendiline 10V, Positive-QTOF	splash10-014i-0219000000-55884ba4d108cf903bb5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fendiline 20V, Positive-QTOF	splash10-052b-0901000000-d89e86f295765ce3af3c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fendiline 40V, Positive-QTOF	splash10-014i-0900000000-b75a8aa05068e9133f9d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fendiline 10V, Negative-QTOF	splash10-03di-0009000000-3c0d6cdf58fd38dc507b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fendiline 20V, Negative-QTOF	splash10-03fr-7679000000-c678e9fbd8a8a01d8869	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fendiline 40V, Negative-QTOF	splash10-01r6-9861000000-c18b73e71a85d6c89108	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

DB08980

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

Fendiline

METLIN ID

Not Available

PubChem Compound

3336

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 Fendiline (HMDB0252196)

MOL for HMDB0252196 (Fendiline)

3D MOL for HMDB0252196 (Fendiline)

3D SDF for HMDB0252196 (Fendiline)

3D-SDF for HMDB0252196 (Fendiline)

PDB for HMDB0252196 (Fendiline)

3D PDB for HMDB0252196 (Fendiline)

SMILES for HMDB0252196 (Fendiline)

INCHI for HMDB0252196 (Fendiline)

Structure for HMDB0252196 (Fendiline)

3D Structure for HMDB0252196 (Fendiline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra