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
External IDs Not Available
Product Ingredients 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
CategoriesNot Available
UNIINot 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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Coagulation factor VIIProteinunknownNot AvailableHumanP08709 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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not 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
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0296 mg/mLALOGPS
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
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.6544
Blood Brain Barrier+0.5708
Caco-2 permeable-0.6298
P-glycoprotein substrateSubstrate0.7967
P-glycoprotein inhibitor INon-inhibitor0.7561
P-glycoprotein inhibitor IINon-inhibitor0.8572
Renal organic cation transporterNon-inhibitor0.772
CYP450 2C9 substrateNon-substrate0.6998
CYP450 2D6 substrateNon-substrate0.8086
CYP450 3A4 substrateNon-substrate0.6171
CYP450 1A2 substrateInhibitor0.6081
CYP450 2C9 inhibitorNon-inhibitor0.5487
CYP450 2D6 inhibitorNon-inhibitor0.7381
CYP450 2C19 inhibitorInhibitor0.6015
CYP450 3A4 inhibitorNon-inhibitor0.8598
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5643
Ames testNon AMES toxic0.655
CarcinogenicityNon-carcinogens0.8718
BiodegradationNot ready biodegradable0.9962
Rat acute toxicity2.5091 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9408
hERG inhibition (predictor II)Non-inhibitor0.5198
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-carbon atom.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct ParentD-alpha-amino acids
Alternative ParentsPhenylalkylamines / Phenoxy compounds / Phenol ethers / Aniline and substituted anilines / Secondary alkylarylamines / Alkyl aryl ethers / Fluorobenzenes / Aryl fluorides / Oxolanes / Amino acids
SubstituentsD-alpha-amino acid / Phenoxy compound / Phenol ether / Phenylalkylamine / Aniline or substituted anilines / Alkyl aryl ether / Fluorobenzene / Halobenzene / Aralkylamine / Secondary aliphatic/aromatic amine
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptorsaromatic ether, carboxamidine, monofluorobenzenes, tetrahydrofuryl ether (CHEBI:39834 )

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Serine-type peptidase activity
Specific Function:
Initiates the extrinsic pathway of blood coagulation. Serine protease that circulates in the blood in a zymogen form. Factor VII is converted to factor VIIa by factor Xa, factor XIIa, factor IXa, or thrombin by minor proteolysis. In the presence of tissue factor and calcium ions, factor VIIa then converts factor X to factor Xa by limited proteolysis. Factor VIIa will also convert factor IX to f...
Gene Name:
F7
Uniprot ID:
P08709
Uniprot Name:
Coagulation factor VII
Molecular Weight:
51593.465 Da
Drug created on September 11, 2007 11:48 / Updated on June 11, 2017 20:56