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Identification
Name(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENETHYL)GUANIDINE
Accession NumberDB07071
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 263.101
Monoisotopic: 263.144121923
Chemical FormulaC12H18BN3O3
InChI KeyZYCNKSJMJFKCBX-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
1-(2-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl)guanidine
SMILES
[H][C@@]1(CO)COB(O1)C1=CC=C(CCNC(N)=N)C=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Coagulation factor XIProteinunknownNot AvailableHumanP03951 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.417 mg/mLALOGPS
logP0.26ALOGPS
logP1.85ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)14.65ChemAxon
pKa (Strongest Basic)12.1ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area100.59 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity77.5 m3·mol-1ChemAxon
Polarizability29.5 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenethylamines
Direct ParentPhenethylamines
Alternative Parents
Substituents
  • Phenethylamine
  • 1,3,2-dioxaborolane
  • Boronic acid ester
  • Guanidine
  • Boronic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Carboximidamide
  • Hydrocarbon derivative
  • Organic metalloid salt
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organoboron compound
  • Organic metalloid moeity
  • Imine
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
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
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. [PubMed:10592235 ]
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Drug created on September 15, 2010 15:18 / Updated on August 17, 2016 12:24