(R)-1-(4-(4-(Hydroxymethyl)-1,3,2-dioxaborolan-2-YL)phenethyl)guanidine

Identification

Generic Name
(R)-1-(4-(4-(Hydroxymethyl)-1,3,2-dioxaborolan-2-YL)phenethyl)guanidine
DrugBank Accession Number
DB07071
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 263.101
Monoisotopic: 263.144121923
Chemical Formula
C12H18BN3O3
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
UCoagulation factor XINot 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 / Boronic acid esters / Guanidines / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds / Organic metalloid salts / Carboximidamides / Primary alcohols / Organopnictogen compounds / Organoboron compounds
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Substituents
1,3,2-dioxaborolane / Alcohol / Aromatic heteromonocyclic compound / Boronic acid derivative / Boronic acid ester / Carboximidamide / Guanidine / Hydrocarbon derivative / Monocyclic benzene moiety / Organic 1,3-dipolar compound
show 12 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZYCNKSJMJFKCBX-LLVKDONJSA-N
InChI
InChI=1S/C12H18BN3O3/c14-12(15)16-6-5-9-1-3-10(4-2-9)13-18-8-11(7-17)19-13/h1-4,11,17H,5-8H2,(H4,14,15,16)/t11-/m1/s1
IUPAC Name
N''-(2-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl)guanidine
SMILES
NC(N)=NCCC1=CC=C(C=C1)B1OC[C@@H](CO)O1

References

General References
Not Available
PubChem Compound
6857691
PubChem Substance
99443542
ChemSpider
5257025
ZINC
ZINC000169748492
PDBe Ligand
412
PDB Entries
1zml

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 Solubility0.37 mg/mLALOGPS
logP0.53ALOGPS
logP1.68ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)14.65ChemAxon
pKa (Strongest Basic)11.63ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area103.09 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity67.21 m3·mol-1ChemAxon
Polarizability29.47 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9834
Blood Brain Barrier+0.8534
Caco-2 permeable-0.6179
P-glycoprotein substrateSubstrate0.5141
P-glycoprotein inhibitor INon-inhibitor0.9452
P-glycoprotein inhibitor IINon-inhibitor0.9549
Renal organic cation transporterNon-inhibitor0.5224
CYP450 2C9 substrateNon-substrate0.784
CYP450 2D6 substrateNon-substrate0.7176
CYP450 3A4 substrateNon-substrate0.7301
CYP450 1A2 substrateNon-inhibitor0.7773
CYP450 2C9 inhibitorNon-inhibitor0.8411
CYP450 2D6 inhibitorNon-inhibitor0.8509
CYP450 2C19 inhibitorNon-inhibitor0.8315
CYP450 3A4 inhibitorNon-inhibitor0.8809
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9453
Ames testAMES toxic0.5364
CarcinogenicityNon-carcinogens0.8765
BiodegradationNot ready biodegradable0.91
Rat acute toxicity2.3715 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9055
hERG inhibition (predictor II)Non-inhibitor0.8744
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 endopeptidase activity
Specific Function
Factor XI triggers the middle phase of the intrinsic pathway of blood coagulation by activating factor IX.
Gene Name
F11
Uniprot ID
P03951
Uniprot Name
Coagulation factor XI
Molecular Weight
70108.56 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 September 15, 2010 21:18 / Updated at June 12, 2020 16:52