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Histapyrrodine

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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Identification

Generic Name
Histapyrrodine
DrugBank Accession Number
DB13479
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 280.415
Monoisotopic: 280.193948781
Chemical Formula
C19H24N2
Synonyms
  • Histapyrrodine
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
PathwayCategory
Histapyrrodine H1-Antihistamine ActionDrug action
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
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DroxidopaThe therapeutic efficacy of Droxidopa can be increased when used in combination with Histapyrrodine.
EphedrineThe therapeutic efficacy of Ephedrine can be increased when used in combination with Histapyrrodine.
EpinephrineThe therapeutic efficacy of Epinephrine can be increased when used in combination with Histapyrrodine.
LevonordefrinThe therapeutic efficacy of Levonordefrin can be increased when used in combination with Histapyrrodine.
NorepinephrineThe therapeutic efficacy of Norepinephrine can be increased when used in combination with Histapyrrodine.
Food Interactions
Not Available

Categories

ATC Codes
R06AC52 — Histapyrrodine, combinationsR06AC02 — Histapyrrodine
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenylmethylamines
Direct Parent
Phenylbenzamines
Alternative Parents
Dialkylarylamines / Benzylamines / Aniline and substituted anilines / Aralkylamines / N-alkylpyrrolidines / Trialkylamines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Amine / Aniline or substituted anilines / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Benzylamine / Dialkylarylamine / Hydrocarbon derivative / N-alkylpyrrolidine / Organic nitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
0FYM61NG4D
CAS number
493-80-1
InChI Key
MXHODDGKGSGCDI-UHFFFAOYSA-N
InChI
InChI=1S/C19H24N2/c1-3-9-18(10-4-1)17-21(19-11-5-2-6-12-19)16-15-20-13-7-8-14-20/h1-6,9-12H,7-8,13-17H2
IUPAC Name
N-benzyl-N-[2-(pyrrolidin-1-yl)ethyl]aniline
SMILES
C(CN1CCCC1)N(CC1=CC=CC=C1)C1=CC=CC=C1

References

General References
Not Available
Human Metabolome Database
HMDB0240221
ChemSpider
61430
ChEBI
135164
ChEMBL
CHEMBL2105039
ZINC
ZINC000000001534
Wikipedia
Histapyrrodine

Clinical Trials

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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0597 mg/mLALOGPS
logP4.2ALOGPS
logP4.23Chemaxon
logS-3.7ALOGPS
pKa (Strongest Basic)9.27Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area6.48 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity90.66 m3·mol-1Chemaxon
Polarizability33.76 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-000x-9320000000-3e2412986db4cd0a0192
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-0090000000-a6c5b90b0e626c32cc6b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-2980000000-3d324ad0c4fb2e8eb5b9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-4190000000-f48aed8c58b4474f1bd4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fai-3920000000-c58333c010a4b1a17213
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-1910000000-f372c3907c83ad2dba1f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-9800000000-33ae28f99e9e21ed39dc
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-179.2827195
predicted
DarkChem Lite v0.1.0
[M-H]-179.4365195
predicted
DarkChem Lite v0.1.0
[M-H]-165.78188
predicted
DeepCCS 1.0 (2019)
[M+H]+180.3990195
predicted
DarkChem Lite v0.1.0
[M+H]+180.4503195
predicted
DarkChem Lite v0.1.0
[M+H]+168.13985
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.6383195
predicted
DarkChem Lite v0.1.0
[M+Na]+179.7247195
predicted
DarkChem Lite v0.1.0
[M+Na]+174.23299
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:42 / Updated at February 21, 2021 18:54