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Identification
Name(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)BENZYL)GUANIDINE
Accession NumberDB07887
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: 249.074
Monoisotopic: 249.128471859
Chemical FormulaC11H16BN3O3
InChI KeyInChIKey=IIZOWFNBOXPJES-SNVBAGLBSA-N
InChI
InChI=1S/C11H16BN3O3/c13-11(14)15-5-8-1-3-9(4-2-8)12-17-7-10(6-16)18-12/h1-4,10,16H,5-7H2,(H4,13,14,15)/t10-/m1/s1
IUPAC Name
1-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine
SMILES
[H][C@@]1(CO)COB(O1)C1=CC=C(CNC(N)=N)C=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylmethylamines
Direct ParentPhenylmethylamines
Alternative Parents
Substituents
  • Phenylmethylamine
  • Benzylamine
  • 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+0.9913
Blood Brain Barrier+0.8791
Caco-2 permeable-0.5882
P-glycoprotein substrateNon-substrate0.6513
P-glycoprotein inhibitor INon-inhibitor0.9378
P-glycoprotein inhibitor IINon-inhibitor0.9536
Renal organic cation transporterNon-inhibitor0.6591
CYP450 2C9 substrateNon-substrate0.8265
CYP450 2D6 substrateNon-substrate0.7369
CYP450 3A4 substrateNon-substrate0.7744
CYP450 1A2 substrateNon-inhibitor0.7448
CYP450 2C9 inhibitorNon-inhibitor0.8248
CYP450 2D6 inhibitorNon-inhibitor0.8766
CYP450 2C19 inhibitorNon-inhibitor0.7753
CYP450 3A4 inhibitorNon-inhibitor0.9473
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9002
Ames testAMES toxic0.5342
CarcinogenicityNon-carcinogens0.802
BiodegradationNot ready biodegradable0.9617
Rat acute toxicity2.3965 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9483
hERG inhibition (predictor II)Non-inhibitor0.9232
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 Solubility0.534 mg/mLALOGPS
logP0ALOGPS
logP1.59ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)14.65ChemAxon
pKa (Strongest Basic)11.83ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area100.59 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity72.75 m3·mol-1ChemAxon
Polarizability27.36 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 15:26 / Updated on September 16, 2013 18:07