Fradafiban

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Fradafiban
Accession Number
DB06472
Type
Small Molecule
Groups
Investigational
Description
Not Available
Structure
Thumb
Synonyms
  • Fradafiban
Categories
UNII
DQ0H2B8YKN
CAS number
148396-36-5
Weight
Average: 367.405
Monoisotopic: 367.153206168
Chemical Formula
C20H21N3O4
InChI Key
IKZACQMAVUIGPY-HOTGVXAUSA-N
InChI
InChI=1S/C20H21N3O4/c21-19(22)14-3-1-12(2-4-14)13-5-7-17(8-6-13)27-11-16-9-15(10-18(24)25)20(26)23-16/h1-8,15-16H,9-11H2,(H3,21,22)(H,23,26)(H,24,25)/t15-,16-/m0/s1
IUPAC Name
2-[(3S,5S)-5-[({4'-carbamimidoyl-[1,1'-biphenyl]-4-yl}oxy)methyl]-2-oxopyrrolidin-3-yl]acetic acid
SMILES
NC(=N)C1=CC=C(C=C1)C1=CC=C(OC[C@@H]2C[C@@H](CC(O)=O)C(=O)N2)C=C1

Pharmacology

Indication

Investigated for use/treatment in angina.

Pharmacodynamics
Not Available
Mechanism of action

Fradafiban is a glycoprotein IIb/IIIa receptor antagonist. Activation of the platelet glycoprotein (GP IIb/IIIa) receptor on the platelet surface is the final pathway of platelet aggregation that may lead to embolism, which is one on the cause of angina.

TargetActionsOrganism
UIntegrin alpha-IIbNot AvailableHumans
UIntegrin beta-3Not AvailableHumans
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
ChemSpider
59392
ChEBI
73266
ChEMBL
CHEMBL3085474

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0484 mg/mLALOGPS
logP1.6ALOGPS
logP-0.29ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)3.62ChemAxon
pKa (Strongest Basic)11.49ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area125.5 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity110.13 m3·mol-1ChemAxon
Polarizability39.65 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Biphenyls and derivatives
Direct Parent
Biphenyls and derivatives
Alternative Parents
Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Pyrrolines / Cyclic carboximidic acids / Lactims / Monocarboxylic acids and derivatives / Propargyl-type 1,3-dipolar organic compounds / Carboxylic acids / Carboximidamides
show 6 more
Substituents
Biphenyl / Phenoxy compound / Phenol ether / Alkyl aryl ether / Pyrroline / Cyclic carboximidic acid / Lactim / Amidine / Carboxylic acid amidine / Carboxylic acid derivative
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
monocarboxylic acid, carboxamidine, pyrrolidin-2-ones (CHEBI:73266)

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Integrin alpha-IIb/beta-3 is a receptor for fibronectin, fibrinogen, plasminogen, prothrombin, thrombospondin and vitronectin. It recognizes the sequence R-G-D in a wide array of ligands. It recogn...
Gene Name
ITGA2B
Uniprot ID
P08514
Uniprot Name
Integrin alpha-IIb
Molecular Weight
113375.96 Da
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Virus receptor activity
Specific Function
Integrin alpha-V/beta-3 (ITGAV:ITGB3) is a receptor for cytotactin, fibronectin, laminin, matrix metalloproteinase-2, osteopontin, osteomodulin, prothrombin, thrombospondin, vitronectin and von Wil...
Gene Name
ITGB3
Uniprot ID
P05106
Uniprot Name
Integrin beta-3
Molecular Weight
87056.975 Da

Drug created on March 19, 2008 10:34 / Updated on August 02, 2019 07:51