NAV

Dibrompropamidine

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

Identification

Generic Name
Dibrompropamidine
DrugBank Accession Number
DB13548
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 470.158
Monoisotopic: 467.979651134
Chemical Formula
C17H18Br2N4O2
Synonyms
  • Dibrompropamidine
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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

Categories

ATC Codes
D08AC01 — DibrompropamidineS01AX14 — Dibrompropamidine
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 / Bromobenzenes / Alkyl aryl ethers / Aryl bromides / Carboximidamides / Carboxamidines / Organopnictogen compounds / Organobromides / Hydrocarbon derivatives
Substituents
Alkyl aryl ether / Amidine / Aromatic homomonocyclic compound / Aryl bromide / Aryl halide / Bromobenzene / Carboximidamide / Carboxylic acid amidine / Ether / Halobenzene
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
269M3QL74S
CAS number
496-00-4
InChI Key
GMJFVGRUYJHMCO-UHFFFAOYSA-N
InChI
InChI=1S/C17H18Br2N4O2/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23)
IUPAC Name
3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzene-1-carboximidamide
SMILES
NC(=N)C1=CC=C(OCCCOC2=CC=C(C=C2Br)C(N)=N)C(Br)=C1

References

General References
Not Available
ChemSpider
11479
BindingDB
50098554
RxNav
22865
ChEBI
135760
ChEMBL
CHEMBL30044
ZINC
ZINC000001665651
Wikipedia
Dibrompropamidine

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 Solubility0.0133 mg/mLALOGPS
logP2.36ALOGPS
logP2.9Chemaxon
logS-4.6ALOGPS
pKa (Strongest Basic)11.81Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area118.2 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity126.53 m3·mol-1Chemaxon
Polarizability40.73 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, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0000900000-b5b6548505f0646e92a6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0070900000-036a8273e6940cba0a92
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0010900000-e4a28ea565d16ada9a42
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-9050300000-dc607500fe3614eac9a2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00l2-0839400000-95520366196a75454a35
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-adf74d97e1e7788c0630
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]-183.32237
predicted
DeepCCS 1.0 (2019)
[M+H]+185.8533
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.77121
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:44 / Updated at February 21, 2021 18:54