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Identification
Name(2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){5-ETHOXY-2-FLUORO-3-[(3R)-TETRAHYDROFURAN-3-YLOXY]PHENYL}ACETICACID
Accession NumberDB04590
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 417.4308
Monoisotopic: 417.169999098
Chemical FormulaC21H24FN3O5
InChI KeyPGYOHIAQCFZQDK-AUUYWEPGSA-N
InChI
InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19-/m1/s1
IUPAC Name
(2R)-2-[(4-carbamimidoylphenyl)amino]-2-{5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yloxy]phenyl}acetic acid
SMILES
CCOC1=CC([C@@H](NC2=CC=C(C=C2)C(N)=N)C(O)=O)=C(F)C(O[C@@H]2CCOC2)=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenylacetic Acid Derivatives
Direct parentPhenylacetic Acid Derivatives
Alternative parentsAlpha Amino Acids and Derivatives; Phenol Ethers; Alkyl Aryl Ethers; Fluorobenzenes; Aryl Fluorides; Oxolanes; Tetrahydrofurans; Enolates; Polyamines; Secondary Amines; Carboxylic Acids; Carboxamidines; Organofluorides
Substituentsphenol ether; alkyl aryl ether; fluorobenzene; aryl fluoride; aryl halide; tetrahydrofuran; oxolane; enolate; amidine; polyamine; secondary amine; ether; carboxylic acid amidine; carboxylic acid derivative; carboxylic acid; amine; organonitrogen compound; organofluoride; organohalogen
Classification descriptionThis compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption + 0.6544
Blood Brain Barrier + 0.5708
Caco-2 permeable - 0.6298
P-glycoprotein substrate Substrate 0.7967
P-glycoprotein inhibitor I Non-inhibitor 0.7561
P-glycoprotein inhibitor II Non-inhibitor 0.8572
Renal organic cation transporter Non-inhibitor 0.772
CYP450 2C9 substrate Non-substrate 0.6998
CYP450 2D6 substrate Non-substrate 0.8086
CYP450 3A4 substrate Non-substrate 0.6171
CYP450 1A2 substrate Inhibitor 0.6081
CYP450 2C9 substrate Non-inhibitor 0.5487
CYP450 2D6 substrate Non-inhibitor 0.7381
CYP450 2C19 substrate Inhibitor 0.6015
CYP450 3A4 substrate Non-inhibitor 0.8598
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5643
Ames test Non AMES toxic 0.655
Carcinogenicity Non-carcinogens 0.8718
Biodegradation Not ready biodegradable 0.9962
Rat acute toxicity 2.5091 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9408
hERG inhibition (predictor II) Non-inhibitor 0.5198
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0296ALOGPS
logP2.01ALOGPS
logP0.22ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.78ChemAxon
pKa (Strongest Basic)12.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area126.89 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity119.87 m3·mol-1ChemAxon
Polarizability41.82 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound6852220
PubChem Substance46505729
BindingDB13590
HET346
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Coagulation factor VII

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Coagulation factor VII P08709 Details
Comments
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Drug created on September 11, 2007 11:48 / Updated on September 16, 2013 17:25