NAV

Propamidine

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

Identification

Generic Name
Propamidine
DrugBank Accession Number
DB13296
Background

Not Available

Type
Small Molecule
Groups
Experimental, Investigational
Structure
3D
Similar Structures
Weight
Average: 312.3663
Monoisotopic: 312.158625904
Chemical Formula
C17H20N4O2
Synonyms
  • propamidina
  • Propamidine
External IDs
  • M&B 782 FREE BASE
  • M&B-782 FREE BASE
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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
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.
Not Available
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Propamidine isethionate7T9IJ84C42140-63-6Not applicable

Categories

ATC Codes
S01AX15 — PropamidineD08AC03 — Propamidine
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenol ethers
Sub Class
Not Available
Direct Parent
Phenol ethers
Alternative Parents
Phenoxy compounds / Alkyl aryl ethers / Carboximidamides / Carboxamidines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Alkyl aryl ether / Amidine / Aromatic homomonocyclic compound / Carboximidamide / Carboxylic acid amidine / Ether / Hydrocarbon derivative / Monocyclic benzene moiety / Organic nitrogen compound / Organic oxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
aromatic ether, guanidines, polyether (CHEBI:87462)
Affected organisms
Not Available

Chemical Identifiers

UNII
G20G12V769
CAS number
104-32-5
InChI Key
WTFXJFJYEJZMFO-UHFFFAOYSA-N
InChI
InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)
IUPAC Name
4-[3-(4-carbamimidoylphenoxy)propoxy]benzene-1-carboximidamide
SMILES
NC(=N)C1=CC=C(OCCCOC2=CC=C(C=C2)C(N)=N)C=C1

References

General References
Not Available
Human Metabolome Database
HMDB0256810
ChemSpider
58475
BindingDB
50368092
RxNav
34633
ChEBI
87462
ChEMBL
CHEMBL23013
ZINC
ZINC000001665564
PDBe Ligand
TNT
Wikipedia
Propamidine
PDB Entries
102d / 1prp

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentAcanthamoeba Keratitis1

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 Solubility0.0586 mg/mLALOGPS
logP0.45ALOGPS
logP1.36Chemaxon
logS-3.7ALOGPS
pKa (Strongest Basic)12.13Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area118.2 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity111.28 m3·mol-1Chemaxon
Polarizability34.62 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1489000000-f07203e12ae3b264ffe6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dj-0069000000-c3e4e853b4eb699a10de
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-0290000000-575e4c2130d544bf679b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000f-9631000000-086eb2d8e1f97f9ae617
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0911000000-8c7da66a020e4cb03440
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-3e12035efe3f9ae2efb3
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]-191.8745708
predicted
DarkChem Lite v0.1.0
[M-H]-174.6621
predicted
DeepCCS 1.0 (2019)
[M+H]+192.7804708
predicted
DarkChem Lite v0.1.0
[M+H]+177.0201
predicted
DeepCCS 1.0 (2019)
[M+Na]+192.7266708
predicted
DarkChem Lite v0.1.0
[M+Na]+183.55966
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:39 / Updated at September 28, 2023 05:47