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Identification
Name(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENYL)GUANIDINE
Accession NumberDB07077
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: 235.047
Monoisotopic: 235.112821795
Chemical FormulaC10H14BN3O3
InChI KeyInChIKey=PTRUIYBNRUNGLM-SECBINFHSA-N
InChI
InChI=1S/C10H14BN3O3/c12-10(13)14-8-3-1-7(2-4-8)11-16-6-9(5-15)17-11/h1-4,9,15H,5-6H2,(H4,12,13,14)/t9-/m1/s1
IUPAC Name
1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}guanidine
SMILES
[H][C@@]1(CO)COB(O1)C1=CC=C(NC(N)=N)C=C1
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • 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
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9812
Blood Brain Barrier+0.9269
Caco-2 permeable-0.5923
P-glycoprotein substrateNon-substrate0.7481
P-glycoprotein inhibitor INon-inhibitor0.9283
P-glycoprotein inhibitor IINon-inhibitor0.9156
Renal organic cation transporterNon-inhibitor0.7574
CYP450 2C9 substrateNon-substrate0.8023
CYP450 2D6 substrateNon-substrate0.7734
CYP450 3A4 substrateNon-substrate0.7502
CYP450 1A2 substrateNon-inhibitor0.6855
CYP450 2C9 inhibitorNon-inhibitor0.7959
CYP450 2D6 inhibitorNon-inhibitor0.8685
CYP450 2C19 inhibitorNon-inhibitor0.757
CYP450 3A4 inhibitorNon-inhibitor0.9005
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8827
Ames testAMES toxic0.5936
CarcinogenicityNon-carcinogens0.7474
BiodegradationNot ready biodegradable0.9747
Rat acute toxicity2.4053 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9407
hERG inhibition (predictor II)Non-inhibitor0.9357
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 Solubility0.677 mg/mLALOGPS
logP0.42ALOGPS
logP1.64ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)14.65ChemAxon
pKa (Strongest Basic)9.44ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area100.59 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity69.7 m3·mol-1ChemAxon
Polarizability25.37 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot 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 September 16, 2013 18:05