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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2017-11-21 16:38:59 UTC
Update Date2019-07-23 14:38:51 UTC
HMDB IDHMDB0240220
Secondary Accession NumbersNone
Metabolite Identification
Common NameTalastine
DescriptionTalastine belongs to the class of organic compounds known as phthalazinones. Phthalazinones are compounds containing a phthalazine bearing a ketone group. Talastine is a very strong basic compound (based on its pKa). In humans, talastine is involved in talastine h1-antihistamine action. Talastine (trade name Ahanon) is an antihistamine.
Structure
Data?1563892731
Synonyms
ValueSource
AganonHMDB, MeSH
AhanonHMDB, MeSH
HL 2186HMDB
BenzylphthalazoneHMDB
TalastineHMDB
4-Benzyl-2-(2-dimethylaminoethyl)phthalazin-1-(2H)-oneMeSH, HMDB
Talastine monohydrochlorideMeSH, HMDB
Chemical FormulaC19H21N3O
Average Molecular Weight307.397
Monoisotopic Molecular Weight307.168462308
IUPAC Name4-benzyl-2-[2-(dimethylamino)ethyl]-1,2-dihydrophthalazin-1-one
Traditional Nametalastine
CAS Registry Number16188-61-7
SMILES
CN(C)CCN1N=C(CC2=CC=CC=C2)C2=C(C=CC=C2)C1=O
InChI Identifier
InChI=1S/C19H21N3O/c1-21(2)12-13-22-19(23)17-11-7-6-10-16(17)18(20-22)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
InChI KeyLCAAMXMULMCKLJ-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentPhthalazinones
Alternative Parents
Substituents
  • Phthalazinone
  • Pyridazinone
  • Monocyclic benzene moiety
  • Pyridazine
  • Benzenoid
  • Heteroaromatic compound
  • Lactam
  • Tertiary amine
  • Tertiary aliphatic amine
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Process

Naturally occurring process:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.25ALOGPS
logP2.91ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)8.05ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.91 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity93.63 m³·mol⁻¹ChemAxon
Polarizability34.34 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1049000000-f22a5d9e6ab7284c6481Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03k9-4191000000-09349574e892c4823c68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-9140000000-f3dc755f67397871988dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1039000000-d2c191cc27b2fb578061Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1296000000-7fd208944aafc507a9fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0550-9180000000-e5c200e349a7445f6ef2Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB13349
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTalastine
METLIN IDNot Available
PubChem Compound65624
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Richter G, Kuhn E: [Talastine (Ahanon) as a cause of allergic drug exanthema]. Dermatol Monatsschr. 1990;176(2-3):111-3. [PubMed:1973126 ]