Fosdagrocorat

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

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
Fosdagrocorat
Accession Number
DB12198
Type
Small Molecule
Groups
Investigational
Description

Fosdagrocorat has been used in trials studying the treatment and basic science of Rheumatoid Arthritis.

Structure
Thumb
Synonyms
Not Available
External IDs
PF-04171327
Active Moieties
NameKindUNIICASInChI Key
FagrocoratprodrugOPM23UN90U1044535-52-5QJJBNCHSWFGXML-KEKPKEOLSA-N
Categories
UNII
HPI19004QS
CAS number
1044535-58-1
Weight
Average: 574.537
Monoisotopic: 574.184443561
Chemical Formula
C29H30F3N2O5P
InChI Key
BVXLAHSJXXSWFF-KEKPKEOLSA-N
InChI
InChI=1S/C29H30F3N2O5P/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(29(30,31)32,39-40(36,37)38)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23H,9,11,13-14,17-18H2,1H3,(H,34,35)(H2,36,37,38)/t23-,27+,28-/m1/s1
IUPAC Name
{[(2R,4aS,10aR)-4a-benzyl-7-[(2-methylpyridin-3-yl)carbamoyl]-2-(trifluoromethyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]oxy}phosphonic acid
SMILES
[H][C@]12CCC3=C(C=CC(=C3)C(=O)NC3=C(C)N=CC=C3)[C@]1(CC1=CC=CC=C1)CC[C@](C2)(OP(O)(O)=O)C(F)(F)F

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
PubChem Compound
24872952
PubChem Substance
347828483
ChemSpider
32699790
BindingDB
140010
ChEMBL
CHEMBL3137316
Wikipedia
Fosdagrocorat

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceHealthy Volunteers1
1CompletedTreatmentHealthy Volunteers3
2CompletedTreatmentRheumatoid Arthritis2

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000737 mg/mLALOGPS
logP3.95ALOGPS
logP3.07ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)0.44ChemAxon
pKa (Strongest Basic)5.02ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area108.75 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity145.06 m3·mol-1ChemAxon
Polarizability54.69 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
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 hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenanthrenes and derivatives
Sub Class
Hydrophenanthrenes
Direct Parent
Hydrophenanthrenes
Alternative Parents
Naphthalenecarboxamides / Tetralins / Monoalkyl phosphates / Methylpyridines / Benzene and substituted derivatives / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Organooxygen compounds / Organonitrogen compounds
show 4 more
Substituents
Hydrophenanthrene / 2-naphthalenecarboxamide / 2-naphthalenecarboxylic acid or derivatives / Tetralin / Methylpyridine / Monoalkyl phosphate / Monocyclic benzene moiety / Organic phosphoric acid derivative / Phosphoric acid ester / Pyridine
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:35 / Updated on June 04, 2019 07:33