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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-12 17:32:28 UTC

Update Date

2021-09-14 14:57:30 UTC

HMDB ID

HMDB0060534

Secondary Accession Numbers

HMDB60534

Metabolite Identification

Common Name

Desmethylazelastine

Description

Desmethylazelastine belongs to the class of organic compounds known as phthalazinones. Phthalazinones are compounds containing a phthalazine bearing a ketone group. Desmethylazelastine is a metabolite of Azelastine. Desmethylazelastine is a very strong basic compound (based on its pKa). Azelastine N-demethylation in humans liver microsomes is catalyzed mainly by CYP3A4 and CYP2D6, and CYP1A2 to a small extent (in average, 76.6, 21.8, and 3.9%, respectively. Azelastine, an antiallergy and antiasthmatic drug, has been reported to be mainly N-demethylated to desmethylazelastine in humans.

Structure

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

[NO NAME]
  Mrv0541 04171216382D          
Created with ChemWriter - http://chemwriter.com
 26 29  0  0  0  0            999 V2000
    2.0447   -3.0338    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    1.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    2.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    0.6787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881   -0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    0.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353    1.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    1.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026   -0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170   -0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026   -1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546    1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546   -0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881   -1.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1021    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1021   -0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881   -2.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -3.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -1.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -2.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
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  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
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 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0060534
     RDKit          3D
Desmethylazelastine
 48 51  0  0  0  0  0  0  0  0999 V2000
   -1.8357   -1.9422   -0.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684   -1.3980   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570   -2.1640    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -3.4926   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548   -4.2468    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -3.6837    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507   -2.3563    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -1.5698    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682   -0.2520    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    0.4529    1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    0.9434    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814    0.4254    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    0.9086   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757    1.9595   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467    2.5778   -2.2412 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    2.5122   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9346   -0.1034    0.2913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597    0.6179    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5589    0.8263   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 19  2  1  0
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  8  3  1  0
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  4 27  1  0
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  7 30  1  0
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 23 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
M  END

[NO NAME]
  Mrv0541 04171216382D          
Created with ChemWriter - http://chemwriter.com
 26 29  0  0  0  0            999 V2000
    2.0447   -3.0338    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    1.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    2.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    0.6787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881   -0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    0.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353    1.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    1.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026   -0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170   -0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026   -1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546    1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546   -0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881   -1.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1021    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1021   -0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881   -2.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -3.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -1.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -2.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 12  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0060534

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=C(CC2=NN(C3CCCNCC3)C(=O)C3=CC=CC=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22ClN3O/c22-16-9-7-15(8-10-16)14-20-18-5-1-2-6-19(18)21(26)25(24-20)17-4-3-12-23-13-11-17/h1-2,5-10,17,23H,3-4,11-14H2

> <INCHI_KEY>
WRYCMIFVXDQIKN-UHFFFAOYSA-N

> <FORMULA>
C21H22ClN3O

> <MOLECULAR_WEIGHT>
367.872

> <EXACT_MASS>
367.145140048

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.59984404054646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(azepan-4-yl)-4-[(4-chlorophenyl)methyl]-1,2-dihydrophthalazin-1-one

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.6582155240000005

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.366548893247385

> <JCHEM_POLAR_SURFACE_AREA>
44.7

> <JCHEM_REFRACTIVITY>
105.22070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(azepan-4-yl)-4-[(4-chlorophenyl)methyl]phthalazin-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060534
     RDKit          3D
Desmethylazelastine
 48 51  0  0  0  0  0  0  0  0999 V2000
   -1.8357   -1.9422   -0.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684   -1.3980   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570   -2.1640    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -3.4926   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548   -4.2468    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -3.6837    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507   -2.3563    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -1.5698    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682   -0.2520    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    0.4529    1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    0.9434    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814    0.4254    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    0.9086   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757    1.9595   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467    2.5778   -2.2412 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    2.5122   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    2.0197   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    0.4137    0.8715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346   -0.1034    0.2913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597    0.6179    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    0.1674    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566   -0.1370    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2107    1.1059   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789    2.1311   -0.5246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701    1.8739   -1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081    0.6541   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306   -3.9278   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398   -5.2918   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522   -4.2478    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814   -1.9010    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468   -0.0889    2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    1.3847    2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0057   -0.3874    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870    0.4510   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    3.3387   -1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    2.4409    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499    1.6869    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -0.7754    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476    0.9037    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4426   -0.9434   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2788   -0.5459    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6514    0.8681   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0401    1.4747    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745    3.0506   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    2.7594   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    1.7592   -2.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589    0.8263   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -0.2525   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 19  2  1  0
 26 20  1  0
  8  3  1  0
 17 11  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
M  END

HEADER    PROTEIN                                 17-APR-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: [NO NAME]                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-12         0                                  
HETATM    1 Cl   UNK     0       3.817  -5.663   0.000  0.00  0.00          Cl+0
HETATM    2  O   UNK     0       9.152   3.577   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       3.947   4.391   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       7.818   1.267   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       7.818  -0.273   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.484   2.037   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.212   1.169   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.599   3.573   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.740   1.623   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.470   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.177   3.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.152   2.037   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.485   1.267   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.152  -1.043   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.485  -0.273   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.152  -2.583   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.862   2.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.862  -1.096   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.818  -3.353   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.257   1.299   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.257  -0.305   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.818  -4.893   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.484  -2.583   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.484  -5.663   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.150  -3.353   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.150  -4.893   0.000  0.00  0.00           C+0
CONECT    1   26                                                            
CONECT    2   12                                                            
CONECT    3   10   11                                                       
CONECT    4    5    6   12                                                  
CONECT    5    4   14                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    3    8                                                       
CONECT   11    3    9                                                       
CONECT   12    2    4   13                                                  
CONECT   13   12   15   17                                                  
CONECT   14    5   15   16                                                  
CONECT   15   13   14   18                                                  
CONECT   16   14   19                                                       
CONECT   17   13   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22   23                                                  
CONECT   20   17   21                                                       
CONECT   21   18   20                                                       
CONECT   22   19   24                                                       
CONECT   23   19   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   26                                                       
CONECT   26    1   24   25                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0060534
HETATM    1  O1  UNL     1      -1.836  -1.942  -0.629  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.868  -1.398  -0.069  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.257  -2.164   0.165  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.328  -3.493  -0.189  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.455  -4.247   0.065  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.561  -3.684   0.691  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.451  -2.356   1.028  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.342  -1.570   0.789  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.268  -0.252   1.151  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.402   0.453   1.771  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.425   0.943   0.817  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.681   0.425   0.666  1.00  0.00           C  
HETATM   13  C12 UNL     1       5.600   0.909  -0.251  1.00  0.00           C  
HETATM   14  C13 UNL     1       5.276   1.959  -1.070  1.00  0.00           C  
HETATM   15 CL1  UNL     1       6.447   2.578  -2.241  1.00  0.00          CL  
HETATM   16  C14 UNL     1       4.023   2.512  -0.953  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.126   2.020  -0.039  1.00  0.00           C  
HETATM   18  N1  UNL     1       0.102   0.414   0.871  1.00  0.00           N  
HETATM   19  N2  UNL     1      -0.935  -0.103   0.291  1.00  0.00           N  
HETATM   20  C16 UNL     1      -2.160   0.618   0.007  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.295   0.167   0.893  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.557  -0.137   0.138  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.211   1.106  -0.419  1.00  0.00           C  
HETATM   24  N3  UNL     1      -4.179   2.131  -0.525  1.00  0.00           N  
HETATM   25  C20 UNL     1      -3.370   1.874  -1.700  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.508   0.654  -1.448  1.00  0.00           C  
HETATM   27  H1  UNL     1      -0.531  -3.928  -0.671  1.00  0.00           H  
HETATM   28  H2  UNL     1       1.540  -5.292  -0.202  1.00  0.00           H  
HETATM   29  H3  UNL     1       3.452  -4.248   0.901  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.281  -1.901   1.528  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.847  -0.089   2.627  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.968   1.385   2.240  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.006  -0.387   1.278  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.587   0.451  -0.322  1.00  0.00           H  
HETATM   35  H9  UNL     1       3.743   3.339  -1.586  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.125   2.441   0.073  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.950   1.687   0.308  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.023  -0.775   1.452  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.548   0.904   1.685  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.443  -0.943  -0.606  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.279  -0.546   0.901  1.00  0.00           H  
HETATM   42  H16 UNL     1      -5.651   0.868  -1.400  1.00  0.00           H  
HETATM   43  H17 UNL     1      -6.040   1.475   0.229  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.674   3.051  -0.624  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.708   2.759  -1.846  1.00  0.00           H  
HETATM   46  H20 UNL     1      -3.991   1.759  -2.613  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.559   0.826  -2.009  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.976  -0.252  -1.838  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   19
CONECT    3    4    4    8
CONECT    4    5   27
CONECT    5    6    6   28
CONECT    6    7   29
CONECT    7    8    8   30
CONECT    8    9
CONECT    9   10   18   18
CONECT   10   11   31   32
CONECT   11   12   12   17
CONECT   12   13   33
CONECT   13   14   14   34
CONECT   14   15   16
CONECT   16   17   17   35
CONECT   17   36
CONECT   18   19
CONECT   19   20
CONECT   20   21   26   37
CONECT   21   22   38   39
CONECT   22   23   40   41
CONECT   23   24   42   43
CONECT   24   25   44
CONECT   25   26   45   46
CONECT   26   47   48
END

HMDB0060534
     RDKit          3D
Desmethylazelastine
 48 51  0  0  0  0  0  0  0  0999 V2000
   -1.8357   -1.9422   -0.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684   -1.3980   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570   -2.1640    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -3.4926   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548   -4.2468    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -3.6837    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507   -2.3563    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -1.5698    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682   -0.2520    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    0.4529    1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    0.9434    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814    0.4254    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    0.9086   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757    1.9595   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467    2.5778   -2.2412 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    2.5122   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    2.0197   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    0.4137    0.8715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346   -0.1034    0.2913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597    0.6179    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    0.1674    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566   -0.1370    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2107    1.1059   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789    2.1311   -0.5246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701    1.8739   -1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081    0.6541   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306   -3.9278   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398   -5.2918   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522   -4.2478    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814   -1.9010    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468   -0.0889    2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    1.3847    2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0057   -0.3874    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870    0.4510   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    3.3387   -1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    2.4409    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499    1.6869    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -0.7754    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476    0.9037    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4426   -0.9434   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2788   -0.5459    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6514    0.8681   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0401    1.4747    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745    3.0506   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    2.7594   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    1.7592   -2.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589    0.8263   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -0.2525   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 19  2  1  0
 26 20  1  0
  8  3  1  0
 17 11  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(4-Chlorobenzyl)-2-(perhydroazepinyl-(4))-1(2H)-phthala zinone	HMDB
Desmethylazelastine hydrobromide	HMDB

Chemical Formula

C₂₁H₂₂ClN₃O

Average Molecular Weight

367.872

Monoisotopic Molecular Weight

367.145140048

IUPAC Name

2-(azepan-4-yl)-4-[(4-chlorophenyl)methyl]-1,2-dihydrophthalazin-1-one

Traditional Name

2-(azepan-4-yl)-4-[(4-chlorophenyl)methyl]phthalazin-1-one

CAS Registry Number

Not Available

SMILES

ClC1=CC=C(CC2=NN(C3CCCNCC3)C(=O)C3=CC=CC=C23)C=C1

InChI Identifier

InChI=1S/C21H22ClN3O/c22-16-9-7-15(8-10-16)14-20-18-5-1-2-6-19(18)21(26)25(24-20)17-4-3-12-23-13-11-17/h1-2,5-10,17,23H,3-4,11-14H2

InChI Key

WRYCMIFVXDQIKN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phthalazinones. Phthalazinones are compounds containing a phthalazine bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Phthalazinones

Alternative Parents

Substituents

Phthalazinone
Azepane
Chlorobenzene
Halobenzene
Pyridazinone
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Pyridazine
Heteroaromatic compound
Lactam
Secondary aliphatic amine
Azacycle
Secondary amine
Organohalogen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organochloride
Organonitrogen compound
Organooxygen compound
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 (HMDB: HMDB0060534)

Organ

Kidney (HMDB: HMDB0060534)
Liver (HMDB: HMDB0060534)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060534)

Cellular substructure

Cytoplasm (HMDB: HMDB0060534)
Membrane (HMDB: HMDB0060534)

Source

Endogenous

Endogenous (HMDB: HMDB0060534)

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
Water Solubility	0.01 g/L	ALOGPS
logP	3.25	ALOGPS
logP	3.66	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	10.37	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	44.7 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	105.22 m³·mol⁻¹	ChemAxon
Polarizability	39.6 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	220.323	30932474
DeepCCS	[M+Na]+	196.259	30932474
AllCCS	[M+H]+	187.5	32859911
AllCCS	[M+H-H2O]+	184.6	32859911
AllCCS	[M+NH4]+	190.2	32859911
AllCCS	[M+Na]+	190.9	32859911
AllCCS	[M-H]-	190.6	32859911
AllCCS	[M+Na-2H]-	190.5	32859911
AllCCS	[M+HCOO]-	190.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Desmethylazelastine	ClC1=CC=C(CC2=NN(C3CCCNCC3)C(=O)C3=CC=CC=C23)C=C1	4285.2	Standard polar	33892256
Desmethylazelastine	ClC1=CC=C(CC2=NN(C3CCCNCC3)C(=O)C3=CC=CC=C23)C=C1	3197.7	Standard non polar	33892256
Desmethylazelastine	ClC1=CC=C(CC2=NN(C3CCCNCC3)C(=O)C3=CC=CC=C23)C=C1	3357.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Desmethylazelastine,1TMS,isomer #1	C[Si](C)(C)N1CCCC(N2N=C(CC3=CC=C(Cl)C=C3)C3=CC=CC=C3C2=O)CC1	3446.3	Semi standard non polar	33892256
Desmethylazelastine,1TMS,isomer #1	C[Si](C)(C)N1CCCC(N2N=C(CC3=CC=C(Cl)C=C3)C3=CC=CC=C3C2=O)CC1	3235.0	Standard non polar	33892256
Desmethylazelastine,1TMS,isomer #1	C[Si](C)(C)N1CCCC(N2N=C(CC3=CC=C(Cl)C=C3)C3=CC=CC=C3C2=O)CC1	4264.1	Standard polar	33892256
Desmethylazelastine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCC(N2N=C(CC3=CC=C(Cl)C=C3)C3=CC=CC=C3C2=O)CC1	3686.9	Semi standard non polar	33892256
Desmethylazelastine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCC(N2N=C(CC3=CC=C(Cl)C=C3)C3=CC=CC=C3C2=O)CC1	3431.5	Standard non polar	33892256
Desmethylazelastine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCC(N2N=C(CC3=CC=C(Cl)C=C3)C3=CC=CC=C3C2=O)CC1	4386.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Desmethylazelastine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9352000000-9747b61b1bcac506ff80	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desmethylazelastine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desmethylazelastine 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 - Desmethylazelastine 10V, Positive-QTOF	splash10-014i-0019000000-6219d0f9716d2096c511	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmethylazelastine 20V, Positive-QTOF	splash10-014l-4069000000-7121f0f66d54ee277a7a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmethylazelastine 40V, Positive-QTOF	splash10-052e-9110000000-51890a7242802275cbd9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmethylazelastine 10V, Negative-QTOF	splash10-014i-0019000000-c5670a14bce0763c5cf5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmethylazelastine 20V, Negative-QTOF	splash10-014i-1159000000-b306171246152d95ce4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmethylazelastine 40V, Negative-QTOF	splash10-014i-2190000000-72823a7e766ec67168cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmethylazelastine 10V, Positive-QTOF	splash10-014i-0009000000-0511774b14bf8182a193	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmethylazelastine 20V, Positive-QTOF	splash10-014i-0019000000-161442246dc19b21d97e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmethylazelastine 40V, Positive-QTOF	splash10-054k-9432000000-84cb52524ff08770a3ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmethylazelastine 10V, Negative-QTOF	splash10-014i-0009000000-5826527ea80f1a2cb74d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmethylazelastine 20V, Negative-QTOF	splash10-014i-0359000000-9bd1b7ba64b43c7dfdf8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmethylazelastine 40V, Negative-QTOF	splash10-053r-8891000000-23ae97f8da34e69f21a5	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162558

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

Nakajima M, Nakamura S, Tokudome S, Shimada N, Yamazaki H, Yokoi T: Azelastine N-demethylation by cytochrome P-450 (CYP)3A4, CYP2D6, and CYP1A2 in human liver microsomes: evaluation of approach to predict the contribution of multiple CYPs. Drug Metab Dispos. 1999 Dec;27(12):1381-91. [PubMed:10570018 ]

Showing metabocard for Desmethylazelastine (HMDB0060534)

MOL for HMDB0060534 (Desmethylazelastine)

3D MOL for HMDB0060534 (Desmethylazelastine)

3D SDF for HMDB0060534 (Desmethylazelastine)

3D-SDF for HMDB0060534 (Desmethylazelastine)

PDB for HMDB0060534 (Desmethylazelastine)

3D PDB for HMDB0060534 (Desmethylazelastine)

SMILES for HMDB0060534 (Desmethylazelastine)

INCHI for HMDB0060534 (Desmethylazelastine)

Structure for HMDB0060534 (Desmethylazelastine)

3D Structure for HMDB0060534 (Desmethylazelastine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra