Fosdagrocorat

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

Identification

Generic Name
Fosdagrocorat
DrugBank Accession Number
DB12198
Background

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

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 574.537
Monoisotopic: 574.184443561
Chemical Formula
C29H30F3N2O5P
Synonyms
  • Fosdagrocorat
External IDs
  • PF-04171327

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Products

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Active Moieties
NameKindUNIICASInChI Key
FagrocoratprodrugOPM23UN90U1044535-52-5QJJBNCHSWFGXML-KEKPKEOLSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
2-naphthalenecarboxamide / 2-naphthalenecarboxylic acid or derivatives / Alkyl fluoride / Alkyl halide / Alkyl phosphate / Aromatic heteropolycyclic compound / Azacycle / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
HPI19004QS
CAS number
1044535-58-1
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

References

General References
Not Available
PubChem Compound
24872952
PubChem Substance
347828483
ChemSpider
32699790
BindingDB
140010
ChEMBL
CHEMBL3137316
Wikipedia
Fosdagrocorat

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentRheumatoid Arthritis2
1CompletedBasic ScienceHealthy Volunteers (HV)1
1CompletedTreatmentHealthy Volunteers (HV)3

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/MSsplash10-00or-0002980000-a92d6d353ac91b71f703
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-3000290000-663034832cde0512c413
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-9700000000-ab9dda7790a350bcda57
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00or-2009810000-e15ccaccb44f1d96fd27
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00b9-7202690000-40641202a380866e3d8a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9202230000-632023d0c2dc3faa3b41
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-224.33084
predicted
DeepCCS 1.0 (2019)
[M+H]+226.22626
predicted
DeepCCS 1.0 (2019)
[M+Na]+231.89284
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:35 / Updated at February 21, 2021 18:53