NAV

Fagrocorat

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

Identification

Generic Name
Fagrocorat
DrugBank Accession Number
DB14676
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 494.558
Monoisotopic: 494.218112671
Chemical Formula
C29H29F3N2O2
Synonyms
Not Available
External IDs
  • PF-00251802
  • PF-0251802
  • PF-802
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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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Product Ingredients
IngredientUNIICASInChI Key
Fagrocorat hydrochlorideVL45KV749O1044535-61-6IHLZSINDEDTWTB-KKVPRZDISA-N

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
OPM23UN90U
CAS number
1044535-52-5
InChI Key
QJJBNCHSWFGXML-KEKPKEOLSA-N
InChI
InChI=1S/C29H29F3N2O2/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(36,29(30,31)32)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23,36H,9,11,13-14,17-18H2,1H3,(H,34,35)/t23-,27+,28-/m1/s1
IUPAC Name
(4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-(2-methylpyridin-3-yl)-7-(trifluoromethyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-2-carboxamide
SMILES
[H][C@]12CCC3=C(C=CC(=C3)C(=O)NC3=C(C)N=CC=C3)[C@]1(CC1=CC=CC=C1)CC[C@@](O)(C2)C(F)(F)F

References

General References
Not Available
ChemSpider
32700623
BindingDB
140009
ChEMBL
CHEMBL3137304
ZINC
ZINC000103297733

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.000701 mg/mLALOGPS
logP4.8ALOGPS
logP5.8Chemaxon
logS-5.8ALOGPS
pKa (Strongest Acidic)11.24Chemaxon
pKa (Strongest Basic)5.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area62.22 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity134.19 m3·mol-1Chemaxon
Polarizability49.9 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-000b-0009800000-b8a14ffbd572e831373e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0002900000-4477803febb15e3ab0e5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kk-0049300000-e6bd58d3271e28074474
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-2900100000-043c5f734eb93e5e8577
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-9185300000-a591782916b765d114af
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05p6-1114900000-582e03ff960ca7dad950
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at September 05, 2018 15:38 / Updated at June 12, 2020 16:53