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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:52 UTC

HMDB ID

HMDB0015107

Secondary Accession Numbers

HMDB15107

Metabolite Identification

Common Name

Azelastine

Description

Azelastine is only found in individuals that have used or taken this drug. It is a phthalazine derivative, and is an antihistamine and mast cell stabilizer available as a nasal spray for hay fever and as eye drops for allergic conjunctivitis.Azelastine competes with histamine for the H1-receptor sites on effector cells and acts as an antagonist by inhibiting the release of histamine and other mediators involved in the allergic response.

Structure

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

972
  Mrv0541 02231215082D          

 27 30  0  0  1  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
    1.6500    3.0338    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 27  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
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0243719
     RDKit          3D
(S)-Azelastine
 51 54  0  0  0  0  0  0  0  0999 V2000
   -5.3391    0.7535    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215    0.1211    1.2010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278   -1.1901    1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451   -1.8008    1.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -1.6667    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -0.2268    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -0.0589   -0.4658 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    0.5870   -0.0234 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460    0.7884   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    1.5043   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147    0.6326    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    0.4761   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022   -0.3562    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555   -1.0713    1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6697   -2.1359    2.3531 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1827   -0.9473    2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -0.1040    1.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664    0.2661   -2.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883    0.4315   -2.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -0.0861   -4.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -0.7877   -4.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -0.9442   -3.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933   -0.4248   -2.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185   -0.5758   -1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -1.1855   -2.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    0.7004    1.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553    0.9414    1.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9097    0.0404    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510    1.5204   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9613    1.3581    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931   -1.0870    2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0367   -1.7979    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805   -1.3916    2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872   -2.8927    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200   -2.1743    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -2.2305   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    0.0705   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031    2.1610    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051    2.1806   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    1.0451   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8105   -0.4738    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893   -1.5361    3.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -0.0113    2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    0.9718   -2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739    0.0275   -4.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -1.1744   -5.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415   -1.4829   -4.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833    0.3684    2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    1.6652    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139    1.9989    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4735    0.7695    3.0649 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  1  0
  8  9  2  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  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  1  0
 27  2  1  0
 24  7  1  0
 17 11  1  0
 23 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
M  END

972
  Mrv0541 02231215082D          

 27 30  0  0  1  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
    1.6500    3.0338    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 27  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
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015107

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3

> <INCHI_KEY>
MBUVEWMHONZEQD-UHFFFAOYSA-N

> <FORMULA>
C22H24ClN3O

> <MOLECULAR_WEIGHT>
381.898

> <EXACT_MASS>
381.160790112

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.539291345321864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.041263461333334

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.876474536708875

> <JCHEM_POLAR_SURFACE_AREA>
35.910000000000004

> <JCHEM_REFRACTIVITY>
110.51540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azelastine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0243719
     RDKit          3D
(S)-Azelastine
 51 54  0  0  0  0  0  0  0  0999 V2000
   -5.3391    0.7535    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215    0.1211    1.2010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278   -1.1901    1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451   -1.8008    1.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -1.6667    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -0.2268    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -0.0589   -0.4658 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    0.5870   -0.0234 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460    0.7884   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    1.5043   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147    0.6326    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    0.4761   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022   -0.3562    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555   -1.0713    1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6697   -2.1359    2.3531 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1827   -0.9473    2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -0.1040    1.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664    0.2661   -2.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883    0.4315   -2.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -0.0861   -4.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -0.7877   -4.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -0.9442   -3.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933   -0.4248   -2.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185   -0.5758   -1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -1.1855   -2.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    0.7004    1.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553    0.9414    1.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9097    0.0404    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510    1.5204   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9613    1.3581    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931   -1.0870    2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0367   -1.7979    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805   -1.3916    2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872   -2.8927    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200   -2.1743    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -2.2305   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    0.0705   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031    2.1610    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051    2.1806   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    1.0451   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8105   -0.4738    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893   -1.5361    3.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -0.0113    2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    0.9718   -2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739    0.0275   -4.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -1.1744   -5.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415   -1.4829   -4.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833    0.3684    2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    1.6652    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139    1.9989    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4735    0.7695    3.0649 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  1  0
  8  9  2  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  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  1  0
 27  2  1  0
 24  7  1  0
 17 11  1  0
 23 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
 10 38  1  0
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 12 40  1  0
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 19 44  1  0
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 22 47  1  0
 26 48  1  0
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 27 50  1  0
 27 51  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 972                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-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       3.080   5.663   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.485   1.267   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.152  -1.043   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.485  -0.273   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.152  -2.583   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.862   2.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.862  -1.096   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.818  -3.353   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.257   1.299   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.257  -0.305   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.818  -4.893   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.484  -2.583   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.484  -5.663   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.150  -3.353   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.150  -4.893   0.000  0.00  0.00           C+0
CONECT    1   27                                                            
CONECT    2   12                                                            
CONECT    3   10   11   13                                                  
CONECT    4    5    6   12                                                  
CONECT    5    4   15                                                       
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   14                                                  
CONECT   13    3                                                            
CONECT   14   12   16   18                                                  
CONECT   15    5   16   17                                                  
CONECT   16   14   15   19                                                  
CONECT   17   15   20                                                       
CONECT   18   14   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23   24                                                  
CONECT   21   18   22                                                       
CONECT   22   19   21                                                       
CONECT   23   20   25                                                       
CONECT   24   20   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   27                                                       
CONECT   27    1   25   26                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0015107
HETATM    1  C1  UNL     1      -5.724   2.129  -0.337  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.463   1.934  -0.978  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.322   2.405  -0.446  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.124   2.908   0.089  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.190   1.656   0.228  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.730   0.467  -0.557  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.681  -0.541  -0.292  1.00  0.00           N  
HETATM    8  N3  UNL     1       0.488  -0.332  -0.916  1.00  0.00           N  
HETATM    9  C6  UNL     1       1.564  -1.132  -0.784  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.859  -0.760  -1.464  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.719   0.029  -0.581  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.789  -0.387   0.160  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.515   0.476   0.990  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.157   1.800   1.080  1.00  0.00           C  
HETATM   15 CL1  UNL     1       6.044   2.921   2.115  1.00  0.00          CL  
HETATM   16  C12 UNL     1       4.086   2.238   0.344  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.379   1.387  -0.467  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.488  -2.222   0.019  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.538  -3.103   0.195  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.343  -4.187   1.026  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.142  -4.399   1.668  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.082  -3.528   1.501  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.262  -2.440   0.673  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.804  -1.582   0.498  1.00  0.00           C  
HETATM   25  O1  UNL     1      -1.855  -1.806   1.087  1.00  0.00           O  
HETATM   26  C21 UNL     1      -3.061  -0.050  -0.376  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.240   0.464  -1.217  1.00  0.00           C  
HETATM   28  H1  UNL     1      -6.513   2.324  -1.117  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.035   1.329   0.345  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.663   3.098   0.226  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.463   1.728   0.431  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.778   2.078  -1.390  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.589   3.700  -0.485  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.181   3.375   1.121  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.222   1.904  -0.210  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.127   1.352   1.273  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.574   0.575  -1.671  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.355  -1.643  -1.920  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.569  -0.118  -2.335  1.00  0.00           H  
HETATM   40  H13 UNL     1       5.106  -1.406   0.109  1.00  0.00           H  
HETATM   41  H14 UNL     1       6.356   0.122   1.565  1.00  0.00           H  
HETATM   42  H15 UNL     1       3.768   3.288   0.389  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.552   1.785  -1.023  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.436  -2.907  -0.331  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.176  -4.858   1.145  1.00  0.00           H  
HETATM   46  H19 UNL     1       0.986  -5.251   2.324  1.00  0.00           H  
HETATM   47  H20 UNL     1      -0.872  -3.677   1.998  1.00  0.00           H  
HETATM   48  H21 UNL     1      -2.999  -1.117  -0.798  1.00  0.00           H  
HETATM   49  H22 UNL     1      -3.469  -0.239   0.626  1.00  0.00           H  
HETATM   50  H23 UNL     1      -5.117  -0.090  -0.898  1.00  0.00           H  
HETATM   51  H24 UNL     1      -3.963   0.303  -2.274  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   27
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   26   37
CONECT    7    8   24
CONECT    8    9    9
CONECT    9   10   18
CONECT   10   11   38   39
CONECT   11   12   12   17
CONECT   12   13   40
CONECT   13   14   14   41
CONECT   14   15   16
CONECT   16   17   17   42
CONECT   17   43
CONECT   18   19   19   23
CONECT   19   20   44
CONECT   20   21   21   45
CONECT   21   22   46
CONECT   22   23   23   47
CONECT   23   24
CONECT   24   25   25
CONECT   26   27   48   49
CONECT   27   50   51
END

HMDB0243719
     RDKit          3D
(S)-Azelastine
 51 54  0  0  0  0  0  0  0  0999 V2000
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   -4.2215    0.1211    1.2010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278   -1.1901    1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451   -1.8008    1.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -1.6667    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -0.2268    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -0.0589   -0.4658 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    0.5870   -0.0234 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460    0.7884   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    1.5043   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147    0.6326    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    0.4761   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022   -0.3562    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555   -1.0713    1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6697   -2.1359    2.3531 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1827   -0.9473    2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -0.1040    1.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664    0.2661   -2.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883    0.4315   -2.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -0.0861   -4.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -0.7877   -4.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -0.9442   -3.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933   -0.4248   -2.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185   -0.5758   -1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -1.1855   -2.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    0.7004    1.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553    0.9414    1.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9097    0.0404    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510    1.5204   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8931   -1.0870    2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0367   -1.7979    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805   -1.3916    2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872   -2.8927    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200   -2.1743    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -2.2305   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    0.0705   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031    2.1610    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051    2.1806   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    1.0451   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8105   -0.4738    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893   -1.5361    3.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -0.0113    2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    0.9718   -2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739    0.0275   -4.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -1.1744   -5.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415   -1.4829   -4.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833    0.3684    2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    1.6652    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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  8  9  2  0
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 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  1  0
 27  2  1  0
 24  7  1  0
 17 11  1  0
 23 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(p-Chlorobenzyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1-(2H)-phthalazinone	ChEBI
Azelastina	ChEBI
Azelastinum	ChEBI
Optivar	Kegg
4-(p-Chlorobenzyl)-2-(N-methylperhydroazepinyl-(4))-1-(2H)-phthalazinone	HMDB
Afluon	HMDB
Astelin	HMDB
Dagra brand OF azelastine hydrochloride	HMDB
Muro brand OF azelastine	HMDB
Optilast	HMDB
Orion brand OF azelastine hydrochloride	HMDB
Viatris brand OF azelastine hydrochloride	HMDB
Wallace brand OF azelastine hydrochloride	HMDB
4-((4-Chlorophenyl)methyl)-2- (hexahydro-1-methyl-1H-azepin-4-yl)-1(2H)- phthalazinone HCL	HMDB
ASTA medica brand OF azelastine hydrochloride	HMDB
Corifina	HMDB
Loxin	HMDB
Rhinolast	HMDB
Vividrin akut azelastin	HMDB
Azeptin	HMDB
Bayer brand OF azelastine hydrochloride	HMDB
Sanfer brand OF azelastine hydrochloride	HMDB
Allergodil	HMDB
Mann brand OF azelastine hydrochloride	HMDB
Azelastine hydrochloride	HMDB

Chemical Formula

C₂₂H₂₄ClN₃O

Average Molecular Weight

381.898

Monoisotopic Molecular Weight

381.160790112

IUPAC Name

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

Traditional Name

azelastine

CAS Registry Number

58581-89-8

SMILES

CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3

InChI Key

MBUVEWMHONZEQD-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
Monocyclic benzene moiety
Aryl chloride
Pyridazine
Aryl halide
Benzenoid
Heteroaromatic compound
Lactam
Tertiary amine
Tertiary aliphatic amine
Azacycle
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tertiary amino compound (CHEBI:2950 )
monochlorobenzenes (CHEBI:2950 )
phthalazines (CHEBI:2950 )

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

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	225 °C (hydrochloride salt)	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0092 g/L	Not Available
LogP	4.9	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	192.697	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001063

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0092 g/L	ALOGPS
logP	3.81	ALOGPS
logP	4.04	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	8.88	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	110.52 m³·mol⁻¹	ChemAxon
Polarizability	41.54 Å³	ChemAxon
Number of Rings	4	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]+	187.757	30932474
DeepCCS	[M-H]-	185.368	30932474
DeepCCS	[M-2H]-	219.632	30932474
DeepCCS	[M+Na]+	195.844	30932474
AllCCS	[M+H]+	192.0	32859911
AllCCS	[M+H-H2O]+	189.2	32859911
AllCCS	[M+NH4]+	194.5	32859911
AllCCS	[M+Na]+	195.3	32859911
AllCCS	[M-H]-	194.7	32859911
AllCCS	[M+Na-2H]-	194.7	32859911
AllCCS	[M+HCOO]-	194.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Azelastine	CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O	4240.4	Standard polar	33892256
Azelastine	CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O	3133.9	Standard non polar	33892256
Azelastine	CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O	3320.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Azelastine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9886000000-488eee761663db10fdf7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Azelastine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Azelastine 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 - Azelastine , positive-QTOF	splash10-001i-0219000000-689aed0dccf673820d4e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Azelastine LC-ESI-QFT , positive-QTOF	splash10-03e9-2908000000-3d19ebb91515adce237b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Azelastine 35V, Positive-QTOF	splash10-03e9-1908000000-95d1d10eb0ad7e0a5caa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Azelastine 40V, Positive-QTOF	splash10-00di-0593000000-58523cbdb28285c913e4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Azelastine 50V, Positive-QTOF	splash10-05i0-0940000000-8644fd48c2a4a3af1ceb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Azelastine 50V, Positive-QTOF	splash10-05i0-0950000000-344a725e518078163651	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Azelastine 20V, Positive-QTOF	splash10-001i-0009000000-47ec9bd1fd4efec1a393	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Azelastine 35V, Positive-QTOF	splash10-001i-1349000000-8e49a62427e3060b124f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Azelastine 10V, Positive-QTOF	splash10-001i-0009000000-66d30432d2e83b7bef0b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Azelastine 30V, Positive-QTOF	splash10-001i-0129000000-f11386dc3536cefda978	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azelastine 10V, Positive-QTOF	splash10-001i-0019000000-3cb870845555c5786c73	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azelastine 20V, Positive-QTOF	splash10-053r-0369000000-b74e000f63bb368b99b1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azelastine 40V, Positive-QTOF	splash10-03l0-9410000000-7199ebf04c51eb076d6c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azelastine 10V, Negative-QTOF	splash10-001i-0019000000-9890b690027006b28ee1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azelastine 20V, Negative-QTOF	splash10-001i-1159000000-752e6f7ffd2b5aeeca78	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azelastine 40V, Negative-QTOF	splash10-014i-1190000000-e1fac913b1bac2247139	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azelastine 10V, Positive-QTOF	splash10-001i-0009000000-65debeb41831c291eceb	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azelastine 20V, Positive-QTOF	splash10-001i-0209000000-d6632dfc2bb4c411543c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azelastine 40V, Positive-QTOF	splash10-03fr-3942000000-125e45b36545578394a0	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azelastine 10V, Negative-QTOF	splash10-001i-0009000000-e093c6464a3534f2d448	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azelastine 20V, Negative-QTOF	splash10-001i-0019000000-d58a8236055ebf7fd0e3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azelastine 40V, Negative-QTOF	splash10-05o0-6963000000-f9e3f6b0ea6656234db4	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Azelastine H1-Antihistamine Action		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00972	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00972	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

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

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00972

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2180

KEGG Compound ID

C07768

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Azelastine

METLIN ID

Not Available

PubChem Compound

2267

PDB ID

Not Available

ChEBI ID

2950

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

Horak F: Effectiveness of twice daily azelastine nasal spray in patients with seasonal allergic rhinitis. Ther Clin Risk Manag. 2008 Oct;4(5):1009-22. [PubMed:19209282 ]
Bernstein JA: Azelastine hydrochloride: a review of pharmacology, pharmacokinetics, clinical efficacy and tolerability. Curr Med Res Opin. 2007 Oct;23(10):2441-52. [PubMed:17723160 ]

Showing metabocard for Azelastine (HMDB0015107)

MOL for HMDB0015107 (Azelastine)

3D MOL for HMDB0015107 (Azelastine)

3D SDF for HMDB0015107 (Azelastine)

3D-SDF for HMDB0015107 (Azelastine)

PDB for HMDB0015107 (Azelastine)

3D PDB for HMDB0015107 (Azelastine)

SMILES for HMDB0015107 (Azelastine)

INCHI for HMDB0015107 (Azelastine)

Structure for HMDB0015107 (Azelastine)

3D Structure for HMDB0015107 (Azelastine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra