| Common Name |
Isothipendyl
| Description |
Isothipendyl is only found in individuals that have used or taken this drug. It is an antihistamine and anticholinergic used as an antipruritic.Isothipendyl is a selective histamine H1 antagonist and binds to the histamine H1 receptor. This blocks the action of endogenous histamine, which subsequently leads to temporary relief of the negative symptoms brought on by histamine.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
| Synonyms |
| Value |
Source |
ActaprontKegg
IsothipendylumHMDB
10-(2-dimethylamino-2-Methylethyl)-10H-pyrido(3,2- b)(1,4)benzothiazineMeSH
AndantonMeSH
EstamylMeSH
SedermylMeSH
Isothipendyl hydrochlorideMeSH
AndantolMeSH
| Chemical Formlia |
C16H19N3S
| Average Molecliar Weight |
285.407
| Monoisotopic Molecliar Weight |
285.129968313
| IUPAC Name |
dimethyl(1-{9-thia-2,4-diazatricyclo[8.4.0.0³,⁸]tetradeca-1(14),3(8),4,6,10,12-hexaen-2-yl}propan-2-yl)amine
| Traditional Name |
isothipendyl
| CAS Registry Number |
482-15-5
| SMILES |
CC(CN1C2=CC=CC=C2SC2=C1N=CC=C2)N(C)C
| InChI Identifier |
InChI=1S/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3
| InChI Key |
OQJBSDFFQWMKBQ-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic nitrogen compounds
| Sub Class |
Organonitrogen compounds
| Direct Parent |
Alkyldiarylamines
| Alternative Parents |
Diarylthioethers
Benzothiazines
Pyridines and derivatives
Imidolactams
Benzenoids
1,4-thiazines
Heteroaromatic compounds
Trialkylamines
Azacyclic compounds
Organopnictogen compounds
Hydrocarbon derivatives
| Substituents |
Alkyldiarylamine
Diarylthioether
Benzothiazine
Aryl thioether
Para-thiazine
Pyridine
Benzenoid
Imidolactam
Heteroaromatic compound
Tertiary aliphatic amine
Azacycle
Thioether
Organoheterocyclic compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Drug
| Biofunction |
Anti-Allergic Agents
Antipruritic Agents
Histamine Antagonists
| Application |
Pharmaceutical
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Solid
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.14 mg/mLALOGPS
logP3.45ALOGPS
logP3.66ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)8.91ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area19.37 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity86.66 m3·mol-1ChemAxon
Polarizability31.9 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Blood
Urine
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Biofluid |
Status |
Age |
Condition |
Reference |
Details |
BloodExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB08802
21059682
details
UrineExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB08802
21059682
details
|
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
DB08802
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
Not Available
| KNApSAcK ID |
Not Available
| Chemspider ID |
3649
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Isothipendyl
| NuGOwiki Link |
HMDB15692
| Metagene Link |
HMDB15692
| METLIN ID |
Not Available
| PubChem Compound |
3781
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Decamethonium (Bromide)
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- Moreau A, Dompmartin A, Dubreuil A, Leroy D: Phototoxic and photoprotective effects of topical isothipendyl. Photodermatol Photoimmunol Photomed. 1995 Apr;11(2):50-4. [PubMed:8546983 ]
|
Enzymes
- General function:
- Involved in G-protein coupled receptor protein signaling pathway
- Specific function:
- In peripheral tissues, the H1 subclass of histamine receptors mediates the contraction of smooth muscles, increase in capillary permeability due to contraction of terminal venules, and catecholamine release from adrenal medulla, as well as mediating neurotransmission in the central nervous system
- Gene Name:
- HRH1
- Uniprot ID:
- P35367
- Molecular weight:
- 55783.6
References
- Moreau A, Dompmartin A, Dubreuil A, Leroy D: Phototoxic and photoprotective effects of topical isothipendyl. Photodermatol Photoimmunol Photomed. 1995 Apr;11(2):50-4. [PubMed:8546983 ]
PMID: 24587311
