NAV

Pyrrobutamine

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

Identification

Generic Name
Pyrrobutamine
DrugBank Accession Number
DB13846
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 311.85
Monoisotopic: 311.1440774
Chemical Formula
C20H22ClN
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
Not Available
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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interactions in your software
DroxidopaThe therapeutic efficacy of Droxidopa can be increased when used in combination with Pyrrobutamine.
EphedrineThe therapeutic efficacy of Ephedrine can be increased when used in combination with Pyrrobutamine.
EpinephrineThe therapeutic efficacy of Epinephrine can be increased when used in combination with Pyrrobutamine.
LevonordefrinThe therapeutic efficacy of Levonordefrin can be increased when used in combination with Pyrrobutamine.
NorepinephrineThe therapeutic efficacy of Norepinephrine can be increased when used in combination with Pyrrobutamine.
Food Interactions
Not Available

Categories

ATC Codes
R06AX58 — Pyrrobutamine, combinationsR06AX08 — Pyrrobutamine
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Stilbenes
Sub Class
Not Available
Direct Parent
Stilbenes
Alternative Parents
Styrenes / Chlorobenzenes / N-alkylpyrrolidines / Aryl chlorides / Trialkylamines / Azacyclic compounds / Organochlorides / Hydrocarbon derivatives
Substituents
Amine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Chlorobenzene / Halobenzene / Hydrocarbon derivative / Monocyclic benzene moiety
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
VE6KP18S8X
CAS number
91-82-7
InChI Key
WDYYVNNRTDZKAZ-UHFFFAOYSA-N
InChI
InChI=1S/C20H22ClN/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22/h1-3,6-12H,4-5,13-16H2
IUPAC Name
1-[4-(4-chlorophenyl)-3-phenylbut-2-en-1-yl]pyrrolidine
SMILES
ClC1=CC=C(CC(=CCN2CCCC2)C2=CC=CC=C2)C=C1

References

General References
Not Available
ChemSpider
16735991
ChEBI
135334
Wikipedia
Pyrrobutamine

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.00171 mg/mLALOGPS
logP5.35ALOGPS
logP5.41Chemaxon
logS-5.3ALOGPS
pKa (Strongest Basic)8.91Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area3.24 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity96.24 m3·mol-1Chemaxon
Polarizability35.67 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0149000000-cd24ac51d9c8aaa90b47
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1093000000-1d090b924092ea8d477b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-2941000000-844dcc80d814a0902a9c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9011000000-f702d60e0a1270add29a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-1f31df581a66a17959a1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1900000000-ffeb6650cb434b287834
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]-173.00731
predicted
DeepCCS 1.0 (2019)
[M+H]+175.36528
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.45845
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:49 / Updated at June 12, 2020 16:53