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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:16:03 UTC

Update Date

2021-09-26 23:06:51 UTC

HMDB ID

HMDB0253565

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ipidacrine

Description

Ipidacrine belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system. Ipidacrine is a very strong basic compound (based on its pKa). This compound is a ring-constricted derivative of tacrine (Cognex). Ipidacrine (Neiromidin) is a drug first synthesized by the National Research Center for Biologically Active Compounds in the Russian Federation. Ipidacrine directly stimulates impulse transmission in the central nervous system and neuromuscular synapses by blocking membrane potassium channels. Ipidacrine is a reversible acetylcholinesterase inhibitor used in memory disorders of different origins. Ipidacrine enhances not only choline, but also adrenaline, serotonin, histamine, and oxytocin effects on smooth muscle. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ipidacrine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ipidacrine 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

HMDB0253565
     RDKit          3D
Ipidacrine
 30 32  0  0  0  0  0  0  0  0999 V2000
    0.2508   -1.6841    1.8662 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029   -0.6730    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   -0.0899    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    0.8801   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    1.2467   -1.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.6922   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -0.2889    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   -0.7339    0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -0.3976   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237    0.9369   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603    1.5537   -1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460    0.9373   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377   -0.4846   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729   -0.5380    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -1.3846    2.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -2.6994    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -0.2078    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201   -1.8107    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437   -0.3235   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638   -1.1375   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    1.2171   -1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784    1.6842   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301    1.5235   -2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    2.6219   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177    1.0297   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412    1.5311    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231   -1.1623   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291   -0.8185    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828    0.1537    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.5736    1.2854 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  7  2  1  0
 14  3  1  0
 10  6  1  0
  1 15  1  0
  1 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
M  END


  Mrv1652306231722462D          

 14 16  0  0  0  0            999 V2000
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253565

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C2CCCC2=NC2=C1CCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2/c13-12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12/h1-7H2,(H2,13,14)

> <INCHI_KEY>
YLUSMKAJIQOXPV-UHFFFAOYSA-N

> <FORMULA>
C12H16N2

> <MOLECULAR_WEIGHT>
188.274

> <EXACT_MASS>
188.131348523

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.286529422110767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1H,2H,3H,5H,6H,7H,8H-cyclopenta[b]quinolin-9-amine

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.134419105333333

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.720842554903816

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
58.1173

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H,2H,3H,5H,6H,7H,8H-cyclopenta[b]quinolin-9-amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0253565
     RDKit          3D
Ipidacrine
 30 32  0  0  0  0  0  0  0  0999 V2000
    0.2508   -1.6841    1.8662 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029   -0.6730    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   -0.0899    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    0.8801   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    1.2467   -1.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.6922   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -0.2889    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   -0.7339    0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -0.3976   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237    0.9369   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603    1.5537   -1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460    0.9373   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377   -0.4846   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729   -0.5380    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -1.3846    2.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -2.6994    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -0.2078    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201   -1.8107    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437   -0.3235   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638   -1.1375   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    1.2171   -1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784    1.6842   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301    1.5235   -2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    2.6219   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177    1.0297   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412    1.5311    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231   -1.1623   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291   -0.8185    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828    0.1537    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.5736    1.2854 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  7  2  1  0
 14  3  1  0
 10  6  1  0
  1 15  1  0
  1 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
M  END

HEADER    PROTEIN                                 23-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUN-17         0                                  
HETATM    1  C   UNK     0       8.925   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.924   4.383   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.924  -0.237   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       7.591   1.303   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    6                                                            
CONECT   14    5    1                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END

COMPND    HMDB0253565
HETATM    1  N1  UNL     1       0.251  -1.684   1.866  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.303  -0.673   0.872  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.855  -0.090   0.369  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.769   0.880  -0.587  1.00  0.00           C  
HETATM    5  N2  UNL     1       0.441   1.247  -1.017  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.597   0.692  -0.541  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.550  -0.289   0.422  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.931  -0.734   0.770  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.658  -0.398  -0.540  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.024   0.937  -0.858  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.960   1.554  -1.177  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.246   0.937  -0.737  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.138  -0.485  -0.298  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.173  -0.538   0.886  1.00  0.00           C  
HETATM   15  H1  UNL     1       0.058  -1.385   2.846  1.00  0.00           H  
HETATM   16  H2  UNL     1       0.389  -2.699   1.695  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.356  -0.208   1.625  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.020  -1.811   0.911  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.744  -0.323  -0.380  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.364  -1.138  -1.306  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.154   1.217  -1.923  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.478   1.684  -0.171  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.930   1.523  -2.304  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.910   2.622  -0.847  1.00  0.00           H  
HETATM   25  H11 UNL     1      -4.018   1.030  -1.556  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.641   1.531   0.113  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.823  -1.162  -1.110  1.00  0.00           H  
HETATM   28  H14 UNL     1      -4.129  -0.819   0.045  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.583   0.154   1.647  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.143  -1.574   1.285  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3    3    7
CONECT    3    4   14
CONECT    4    5    5   11
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9   17   18
CONECT    9   10   19   20
CONECT   10   21   22
CONECT   11   12   23   24
CONECT   12   13   25   26
CONECT   13   14   27   28
CONECT   14   29   30
END

HMDB0253565
     RDKit          3D
Ipidacrine
 30 32  0  0  0  0  0  0  0  0999 V2000
    0.2508   -1.6841    1.8662 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029   -0.6730    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   -0.0899    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    0.8801   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    1.2467   -1.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.6922   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -0.2889    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   -0.7339    0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -0.3976   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237    0.9369   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603    1.5537   -1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460    0.9373   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377   -0.4846   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729   -0.5380    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -1.3846    2.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -2.6994    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -0.2078    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201   -1.8107    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437   -0.3235   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638   -1.1375   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    1.2171   -1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784    1.6842   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301    1.5235   -2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    2.6219   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177    1.0297   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412    1.5311    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231   -1.1623   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291   -0.8185    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828    0.1537    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.5736    1.2854 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  7  2  1  0
 14  3  1  0
 10  6  1  0
  1 15  1  0
  1 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Amiridin	MeSH
Amiridine	MeSH
NIK 247	MeSH
Axamon	MeSH
Neuromidin	MeSH

Chemical Formula

C₁₂H₁₆N₂

Average Molecular Weight

188.274

Monoisotopic Molecular Weight

188.131348523

IUPAC Name

1H,2H,3H,5H,6H,7H,8H-cyclopenta[b]quinolin-9-amine

Traditional Name

1H,2H,3H,5H,6H,7H,8H-cyclopenta[b]quinolin-9-amine

CAS Registry Number

Not Available

SMILES

NC1=C2CCCC2=NC2=C1CCCC2

InChI Identifier

InChI=1S/C12H16N2/c13-12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12/h1-7H2,(H2,13,14)

InChI Key

YLUSMKAJIQOXPV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Aminoquinolines and derivatives

Direct Parent

Aminoquinolines and derivatives

Alternative Parents

Substituents

Aminoquinoline
Aminopyridine
Pyridine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.52	ALOGPS
logP	2.13	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Basic)	9.72	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.91 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	58.12 m³·mol⁻¹	ChemAxon
Polarizability	22.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	144.532	30932474
DeepCCS	[M-H]-	142.127	30932474
DeepCCS	[M-2H]-	177.649	30932474
DeepCCS	[M+Na]+	152.472	30932474
AllCCS	[M+H]+	144.4	32859911
AllCCS	[M+H-H2O]+	140.2	32859911
AllCCS	[M+NH4]+	148.4	32859911
AllCCS	[M+Na]+	149.5	32859911
AllCCS	[M-H]-	149.2	32859911
AllCCS	[M+Na-2H]-	149.3	32859911
AllCCS	[M+HCOO]-	149.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ipidacrine	NC1=C2CCCC2=NC2=C1CCCC2	2844.6	Standard polar	33892256
Ipidacrine	NC1=C2CCCC2=NC2=C1CCCC2	1955.9	Standard non polar	33892256
Ipidacrine	NC1=C2CCCC2=NC2=C1CCCC2	1973.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ipidacrine,1TMS,isomer #1	C[Si](C)(C)NC1=C2CCCCC2=NC2=C1CCC2	2024.8	Semi standard non polar	33892256
Ipidacrine,1TMS,isomer #1	C[Si](C)(C)NC1=C2CCCCC2=NC2=C1CCC2	1865.6	Standard non polar	33892256
Ipidacrine,1TMS,isomer #1	C[Si](C)(C)NC1=C2CCCCC2=NC2=C1CCC2	2774.9	Standard polar	33892256
Ipidacrine,2TMS,isomer #1	C[Si](C)(C)N(C1=C2CCCCC2=NC2=C1CCC2)[Si](C)(C)C	2121.7	Semi standard non polar	33892256
Ipidacrine,2TMS,isomer #1	C[Si](C)(C)N(C1=C2CCCCC2=NC2=C1CCC2)[Si](C)(C)C	2048.1	Standard non polar	33892256
Ipidacrine,2TMS,isomer #1	C[Si](C)(C)N(C1=C2CCCCC2=NC2=C1CCC2)[Si](C)(C)C	2689.1	Standard polar	33892256
Ipidacrine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C2CCCCC2=NC2=C1CCC2	2251.4	Semi standard non polar	33892256
Ipidacrine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C2CCCCC2=NC2=C1CCC2	2149.0	Standard non polar	33892256
Ipidacrine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C2CCCCC2=NC2=C1CCC2	2899.7	Standard polar	33892256
Ipidacrine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C2CCCCC2=NC2=C1CCC2)[Si](C)(C)C(C)(C)C	2455.2	Semi standard non polar	33892256
Ipidacrine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C2CCCCC2=NC2=C1CCC2)[Si](C)(C)C(C)(C)C	2584.8	Standard non polar	33892256
Ipidacrine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C2CCCCC2=NC2=C1CCC2)[Si](C)(C)C(C)(C)C	2820.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ipidacrine GC-MS (Non-derivatized) - 70eV, Positive	splash10-08mi-0900000000-087cf2998479257c8045	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipidacrine 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 - Ipidacrine , positive-QTOF	splash10-000i-0900000000-a7e8a781727e4fcad282	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ipidacrine 35V, Positive-QTOF	splash10-000i-0900000000-89c3b4e5dc0755636ab7	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipidacrine 10V, Positive-QTOF	splash10-00dr-0900000000-dc812dad758397eeddd0	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipidacrine 20V, Positive-QTOF	splash10-00di-0900000000-c5382cdadf3d23103ba4	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipidacrine 40V, Positive-QTOF	splash10-008a-2900000000-adc0e805b0d79a159036	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipidacrine 10V, Negative-QTOF	splash10-000i-0900000000-f14dc6c06992424bbb51	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipidacrine 20V, Negative-QTOF	splash10-000i-0900000000-38e19ee91922dfea00dc	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipidacrine 40V, Negative-QTOF	splash10-0ac0-0900000000-0f5d7506a784569787ac	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipidacrine 10V, Positive-QTOF	splash10-000i-0900000000-40ee88f40fd261b3bfde	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipidacrine 20V, Positive-QTOF	splash10-000i-0900000000-40ee88f40fd261b3bfde	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipidacrine 40V, Positive-QTOF	splash10-0019-1900000000-0c78f936cc76d66f938f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipidacrine 10V, Negative-QTOF	splash10-000i-0900000000-df9b93ab27a4a5a1382b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipidacrine 20V, Negative-QTOF	splash10-000i-0900000000-df9b93ab27a4a5a1382b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipidacrine 40V, Negative-QTOF	splash10-0abl-3900000000-1c9865790fba98a417c7	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

DB13668

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

Ipidacrine

METLIN ID

Not Available

PubChem Compound

604519

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 Ipidacrine (HMDB0253565)

MOL for HMDB0253565 (Ipidacrine)

3D MOL for HMDB0253565 (Ipidacrine)

3D SDF for HMDB0253565 (Ipidacrine)

3D-SDF for HMDB0253565 (Ipidacrine)

PDB for HMDB0253565 (Ipidacrine)

3D PDB for HMDB0253565 (Ipidacrine)

SMILES for HMDB0253565 (Ipidacrine)

INCHI for HMDB0253565 (Ipidacrine)

Structure for HMDB0253565 (Ipidacrine)

3D Structure for HMDB0253565 (Ipidacrine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra