Evocalcet
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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
- Weight
- Average: 374.484
Monoisotopic: 374.199428085 - Chemical Formula
- C24H26N2O2
- Synonyms
- Evocalcet
- External IDs
- KHK-7580
- KHK7580
- MT-4580
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Completed Treatment Parathyroid Carcinoma / Primary Hyperparathyroidism (PHPT) 1 3 Completed Treatment Secondary Hyperparathyroidism (SHPT) 3 2 Completed Treatment Secondary Hyperparathyroidism (SHPT) 1 2, 3 Completed Treatment Secondary Hyperparathyroidism (SHPT) 1 1 Completed Treatment Healthy 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
Property Value Source Water Solubility 0.00224 mg/mL ALOGPS logP 3.49 ALOGPS logP 1.96 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 4.23 Chemaxon pKa (Strongest Basic) 9.48 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 52.57 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 112.57 m3·mol-1 Chemaxon Polarizability 42.62 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-087c2380646dcae1f233 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00fr-0539000000-49b6b34df009149e11d3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00fr-1319000000-ff90ac0d0bd8e7cbd3f5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-1509000000-d9c3191138fb869c3d71 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0911000000-f46021f35e7611b7e78f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0bvj-2977000000-354e7ca405b7b6f6e39c Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 184.94832 predictedDeepCCS 1.0 (2019) [M+H]+ 187.34386 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.37102 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:10 / Updated at February 21, 2021 18:53