NAV

Evocalcet

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

Identification

Generic Name
Evocalcet
DrugBank Accession Number
DB12388
Background

Evocalcet has been used in trials studying the treatment of Hyperparathyroidism and Secondary Hyperparathyroidism.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 374.484
Monoisotopic: 374.199428085
Chemical Formula
C24H26N2O2
Synonyms
  • Evocalcet
External IDs
  • KHK-7580
  • KHK7580
  • MT-4580
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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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrrolidines
Sub Class
Phenylpyrrolidines
Direct Parent
Phenylpyrrolidines
Alternative Parents
Naphthalenes / Dialkylarylamines / Aniline and substituted anilines / Aralkylamines / Pyrroles / Amino acids / Monocarboxylic acids and derivatives / Dialkylamines / Carboxylic acids / Azacyclic compounds
show 3 more
Substituents
1-phenylpyrrolidine / Amine / Amino acid / Amino acid or derivatives / Aniline or substituted anilines / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
E58MLH082P
CAS number
870964-67-3
InChI Key
RZNUIYPHQFXBAN-XLIONFOSSA-N
InChI
InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1
IUPAC Name
2-{4-[(3S)-3-{[(1R)-1-(naphthalen-1-yl)ethyl]amino}pyrrolidin-1-yl]phenyl}acetic acid
SMILES
C[C@@H](N[C@H]1CCN(C1)C1=CC=C(CC(O)=O)C=C1)C1=C2C=CC=CC2=CC=C1

References

General References
Not Available
PubChem Compound
71242808
PubChem Substance
347828635
ChemSpider
44208828
PDBe Ligand
H43
Wikipedia
Evocalcet
PDB Entries
7dd7 / 7m3g

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentParathyroid Carcinoma / Primary Hyperparathyroidism (PHPT)1
3CompletedTreatmentSecondary Hyperparathyroidism (SHPT)3
2CompletedTreatmentSecondary Hyperparathyroidism (SHPT)1
2, 3CompletedTreatmentSecondary Hyperparathyroidism (SHPT)1
1CompletedTreatmentHealthy Volunteers (HV)1

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 Solubility0.00224 mg/mLALOGPS
logP3.49ALOGPS
logP1.96Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)4.23Chemaxon
pKa (Strongest Basic)9.48Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area52.57 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity112.57 m3·mol-1Chemaxon
Polarizability42.62 Å3Chemaxon
Number of Rings4Chemaxon
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/MSsplash10-004i-0009000000-087c2380646dcae1f233
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fr-0539000000-49b6b34df009149e11d3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fr-1319000000-ff90ac0d0bd8e7cbd3f5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-1509000000-d9c3191138fb869c3d71
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0911000000-f46021f35e7611b7e78f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bvj-2977000000-354e7ca405b7b6f6e39c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-184.94832
predicted
DeepCCS 1.0 (2019)
[M+H]+187.34386
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.37102
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:10 / Updated at February 21, 2021 18:53