Identification

Generic Name
[4-(1,3,2-Dioxaborolan-2-Yloxy)Methyl]Benzamidine
DrugBank Accession Number
DB04109
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 221.041
Monoisotopic: 221.10974779
Chemical Formula
C10H14BN2O3
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Not Available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
Dioxaborolanes / Oxacyclic compounds / Organic metalloid salts / Carboximidamides / Carboxamidines / Organopnictogen compounds / Organooxygen compounds / Organic oxoanionic compounds / Hydrocarbon derivatives / Organic cations
Substituents
1,3,2-dioxaborolane / Amidine / Aromatic heteromonocyclic compound / Carboximidamide / Carboxylic acid amidine / Hydrocarbon derivative / Monocyclic benzene moiety / Organic borate / Organic cation / Organic metalloid salt
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
XCLFQXCQQHVLJQ-UHFFFAOYSA-O
InChI
InChI=1S/C10H13BN2O3/c12-10(13)9-3-1-8(2-4-9)7-16-11-14-5-6-15-11/h1-4H,5-7H2,(H3,12,13)/p+1
IUPAC Name
[amino({4-[(1,3,2-dioxaborolan-2-yloxy)methyl]phenyl})methylidene]azanium
SMILES
NC(=[NH2+])C1=CC=C(COB2OCCO2)C=C1

References

General References
Not Available
PubChem Compound
5289339
PubChem Substance
46505423
ChemSpider
4451329
PDBe Ligand
SBZ
PDB Entries
1s85

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 Solubility0.4 mg/mLALOGPS
logP-0.5ALOGPS
logP2.27Chemaxon
logS-2.8ALOGPS
pKa (Strongest Basic)11.47Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area79.3 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity66.26 m3·mol-1Chemaxon
Polarizability24.28 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5386
Blood Brain Barrier+0.94
Caco-2 permeable-0.6349
P-glycoprotein substrateNon-substrate0.6903
P-glycoprotein inhibitor INon-inhibitor0.927
P-glycoprotein inhibitor IINon-inhibitor0.9713
Renal organic cation transporterNon-inhibitor0.6119
CYP450 2C9 substrateNon-substrate0.7998
CYP450 2D6 substrateNon-substrate0.7955
CYP450 3A4 substrateNon-substrate0.7155
CYP450 1A2 substrateNon-inhibitor0.6855
CYP450 2C9 inhibitorNon-inhibitor0.7928
CYP450 2D6 inhibitorNon-inhibitor0.8638
CYP450 2C19 inhibitorNon-inhibitor0.7562
CYP450 3A4 inhibitorNon-inhibitor0.9771
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9263
Ames testNon AMES toxic0.5774
CarcinogenicityNon-carcinogens0.8883
BiodegradationNot ready biodegradable0.9529
Rat acute toxicity2.4887 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7565
hERG inhibition (predictor II)Non-inhibitor0.921
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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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