Desmethylazelastine
PubChem CID
162558
Structure
Molecular Formula
Synonyms
- Desmethylazelastine
- N-Desmethyl Azelastine
- 47491-38-3
- Demethylazelastine
- 2-(azepan-4-yl)-4-[(4-chlorophenyl)methyl]phthalazin-1-one
Molecular Weight
367.9 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-08
- Modify:2025-01-11
Description
Desmethylazelastine is a member of phthalazines.
Chemical Structure Depiction
2-(azepan-4-yl)-4-[(4-chlorophenyl)methyl]phthalazin-1-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
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
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
WRYCMIFVXDQIKN-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1CC(CCNC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C21H22ClN3O
Computed by PubChem 2.2 (PubChem release 2021.10.14)
47491-38-3
- 4-(4-chlorobenzyl)-2-(perhydroazepinyl-(4))-1(2H)-phthala zinone
- desmethylazelastine
- desmethylazelastine hydrobromide
- Desmethylazelastine
- N-Desmethyl Azelastine
- 47491-38-3
- Demethylazelastine
- 2-(azepan-4-yl)-4-[(4-chlorophenyl)methyl]phthalazin-1-one
- UNII-8W9SOB28Q4
- 8W9SOB28Q4
- 1(2H)-Phthalazinone, 4-((4-chlorophenyl)methyl)-2-(hexahydro-1H-azepin-4-yl)-
- N-DESMETHYLAZELASTINE
- CHEMBL2074921
- 4-(4-Chlorobenzyl)-2-(perhydroazepinyl-(4))-1(2H)-phthalazinone
- AZELASTINE_met006
- 4-(4-Chlorobenzyl)-2-(perhydroazepinyl-(4))-1(2H)-phthala zinone
- SCHEMBL2820100
- 2-(azepan-4-yl)-4-(4-chlorobenzyl)phthalazin-1(2H)-one
- DTXSID10963859
- CHEBI:197264
- WRYCMIFVXDQIKN-UHFFFAOYSA-N
- BDBM50420234
- AKOS030254511
- 4-[(4-CHLOROPHENYL)METHYL]-2-(HEXAHYDRO-1H-AZEPIN-4-YL)-1(2H)-PHTHALAZINONE
- HY-147336
- CS-0566420
- Q27271119
- 2-(Azepan-4-yl)-4-[(4-chlorophenyl)methyl]phthalazin-1(2H)-one
- 4-(4-chlorobenzyl)-2-(hexahydroazepin-4-yl)-1-(2H)-phthalazinone
- 4-[(4-chlorophenyl)methyl]-2-(hexahydro-1H-azepin-4-yl)-l (2H)-phthalazinone
- 4-[(4-Chlorophenyl)methyl]-2-(hexahydro-1H-azepin-4-yl)-1(2H)-phthalazinone;Demethylazelastine
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
367.9 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
367.1451400 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
367.1451400 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
44.7 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
529
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
176.95 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
182.34 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Ross et al. JASMS 2022; 33; 1061-1072. DOI:10.1021/jasms.2c00111
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Stereo Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Stereo Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
- Kidney
- Liver
- Cytoplasm
- Membrane
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=WRYCMIFVXDQIKN-UHFFFAOYSA-N
- CCSbaseCCSbase Classificationhttps://ccsbase.net/
- ChEBIDesmethylazelastinehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:197264
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- ChemIDplusDesmethylazelastinehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0047491383ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox2-(Azepan-4-yl)-4-[(4-chlorophenyl)methyl]phthalazin-1(2H)-onehttps://comptox.epa.gov/dashboard/DTXSID10963859CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingDESMETHYLAZELASTINEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/8W9SOB28Q4
- Comparative Toxicogenomics Database (CTD)LICENSEIt is to be used only for research and educational purposes. Any reproduction or use for commercial purpose is prohibited without the prior express written permission of NC State University.http://ctdbase.org/about/legal.jspdesmethylazelastinehttps://ctdbase.org/detail.go?type=chem&acc=C054114
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citingDesmethylazelastinehttp://www.hmdb.ca/metabolites/HMDB0060534
- Japan Chemical Substance Dictionary (Nikkaji)
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wikidatadesmethylazelastinehttps://www.wikidata.org/wiki/Q27271119
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmldesmethylazelastinehttps://www.ncbi.nlm.nih.gov/mesh/67054114
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403058714https://pubchem.ncbi.nlm.nih.gov/substance/403058714
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