Flovagatran

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
Flovagatran
Accession Number
DB05714
Type
Small Molecule
Groups
Investigational
Description
Not Available
Structure
Thumb
Synonyms
  • Flovagatran
External IDs
TGN 255
Categories
UNII
2WA50NUH6H
CAS number
871576-03-3
Weight
Average: 525.41
Monoisotopic: 525.264631
Chemical Formula
C27H36BN3O7
InChI Key
PAOGOXGDGABPSC-SGNDLWITSA-N
InChI
InChI=1S/C27H36BN3O7/c1-37-17-9-15-24(28(35)36)30-25(32)23-14-8-16-31(23)26(33)22(18-20-10-4-2-5-11-20)29-27(34)38-19-21-12-6-3-7-13-21/h2-7,10-13,22-24,35-36H,8-9,14-19H2,1H3,(H,29,34)(H,30,32)/t22-,23+,24+/m1/s1
IUPAC Name
[(1R)-1-{[(2S)-1-[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-4-methoxybutyl]boronic acid
SMILES
COCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)B(O)O

Pharmacology

Indication

Investigated for use/treatment in thrombosis.

Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UProthrombinNot 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
8047436

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 Solubility0.0161 mg/mLALOGPS
logP1.93ALOGPS
logP2.92ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)8.64ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area137.43 Å2ChemAxon
Rotatable Bond Count14ChemAxon
Refractivity136.74 m3·mol-1ChemAxon
Polarizability56.32 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Dipeptides
Alternative Parents
Proline and derivatives / Alpha amino acid amides / Amphetamines and derivatives / Benzyloxycarbonyls / Pyrrolidinecarboxamides / N-acylpyrrolidines / Tertiary carboxylic acid amides / Carbamate esters / Secondary carboxylic acid amides / Boronic acids
show 8 more
Substituents
Alpha-dipeptide / Proline or derivatives / Alpha-amino acid amide / Alpha-amino acid or derivatives / Amphetamine or derivatives / Benzyloxycarbonyl / Pyrrolidine carboxylic acid or derivatives / Pyrrolidine-2-carboxamide / N-acylpyrrolidine / Monocyclic benzene moiety
show 24 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thrombospondin receptor activity
Specific Function
Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostas...
Gene Name
F2
Uniprot ID
P00734
Uniprot Name
Prothrombin
Molecular Weight
70036.295 Da

Drug created on November 18, 2007 11:27 / Updated on August 02, 2019 07:47