NAV

Diamino-N-[3-(1,3,2-dioxaborolan-2-yloxy)propyl]methaniminium

Identification

Generic Name
Diamino-N-[3-(1,3,2-dioxaborolan-2-yloxy)propyl]methaniminium
DrugBank Accession Number
DB03129
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 188.013
Monoisotopic: 188.120646827
Chemical Formula
C6H15BN3O3
Synonyms
  • [3-(1,3,2-dioxaborolan-2-yloxy)propyl]guanidine
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UTrypsin-3Not AvailableHumans
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

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as dioxaborolanes. These are compounds containing a five-member saturated aliphatic heterocycle made up of two oxygen atoms, a boron atom, and three carbon atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Dioxaborolanes
Sub Class
Not Available
Direct Parent
Dioxaborolanes
Alternative Parents
Guanidines / Oxacyclic compounds / Organic metalloid salts / Carboximidamides / Organopnictogen compounds / Organooxygen compounds / Organic oxoanionic compounds / Hydrocarbon derivatives / Organic cations
Substituents
1,3,2-dioxaborolane / Aliphatic heteromonocyclic compound / Carboximidamide / Guanidine / Hydrocarbon derivative / Organic borate / Organic cation / Organic metalloid salt / Organic nitrogen compound / Organic oxygen compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QHANCKHXGBJANE-UHFFFAOYSA-O
InChI
InChI=1S/C6H14BN3O3/c8-6(9)10-2-1-3-11-7-12-4-5-13-7/h1-5H2,(H4,8,9,10)/p+1
IUPAC Name
(diaminomethylidene)[3-(1,3,2-dioxaborolan-2-yloxy)propyl]azanium
SMILES
[H]N([H])C(N([H])[H])=[N+]([H])CCCOB1OCCO1

References

General References
Not Available
PubChem Compound
5289336
PubChem Substance
46506340
ChemSpider
4451326
PDBe Ligand
SBP
PDB Entries
1s6f

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility8.47 mg/mLALOGPS
logP0.18ALOGPS
logP0.83Chemaxon
logS-1.4ALOGPS
pKa (Strongest Basic)12.7Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area93.7 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity53.62 m3·mol-1Chemaxon
Polarizability20.49 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6248
Blood Brain Barrier+0.8904
Caco-2 permeable-0.6051
P-glycoprotein substrateNon-substrate0.5795
P-glycoprotein inhibitor INon-inhibitor0.8721
P-glycoprotein inhibitor IINon-inhibitor0.9417
Renal organic cation transporterNon-inhibitor0.5333
CYP450 2C9 substrateNon-substrate0.8258
CYP450 2D6 substrateNon-substrate0.7488
CYP450 3A4 substrateNon-substrate0.664
CYP450 1A2 substrateNon-inhibitor0.7665
CYP450 2C9 inhibitorNon-inhibitor0.836
CYP450 2D6 inhibitorNon-inhibitor0.8787
CYP450 2C19 inhibitorNon-inhibitor0.8232
CYP450 3A4 inhibitorNon-inhibitor0.9544
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9826
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.9095
BiodegradationNot ready biodegradable0.8233
Rat acute toxicity2.3738 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7349
hERG inhibition (predictor II)Non-inhibitor0.9
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00di-9100000000-247fa4a07e7752973008
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. Trypsin-3
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type peptidase activity
Specific Function
Digestive protease specialized for the degradation of trypsin inhibitors. In the ileum, may be involved in defensin processing, including DEFA5.
Gene Name
PRSS3
Uniprot ID
P35030
Uniprot Name
Trypsin-3
Molecular Weight
32528.565 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52