NAV

Rotigaptide

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

Identification

Generic Name
Rotigaptide
DrugBank Accession Number
DB13067
Background

Rotigaptide is under investigation for the basic science of Heart Disease and Vascular Disease.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 617.66
Monoisotopic: 617.280925864
Chemical Formula
C28H39N7O9
Synonyms
  • Rotigaptide

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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Oligopeptides
Alternative Parents
N-acyl-alpha amino acids and derivatives / Proline and derivatives / Alpha amino acid amides / Alanine and derivatives / Amphetamines and derivatives / N-acylpyrrolidines / Pyrrolidinecarboxamides / 1-hydroxy-2-unsubstituted benzenoids / Tertiary carboxylic acid amides / Acetamides
show 8 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / Acetamide / Alanine or derivatives / Alcohol / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amphetamine or derivatives / Aromatic heteromonocyclic compound / Azacycle
show 23 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
GFA1W6KO7N
CAS number
355151-12-1
InChI Key
GFJRASPBQLDRRY-TWTQBQJDSA-N
InChI
InChI=1S/C28H39N7O9/c1-15(25(41)30-12-23(29)39)32-24(40)13-31-26(42)22-11-19(38)14-35(22)28(44)21-4-3-9-34(21)27(43)20(33-16(2)36)10-17-5-7-18(37)8-6-17/h5-8,15,19-22,37-38H,3-4,9-14H2,1-2H3,(H2,29,39)(H,30,41)(H,31,42)(H,32,40)(H,33,36)/t15-,19+,20-,21-,22-/m1/s1
IUPAC Name
(2R)-N-(carbamoylmethyl)-2-(2-{[(2R,4S)-1-[(2R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]formamido}acetamido)propanamide
SMILES
C[C@@H](NC(=O)CNC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)NC(C)=O)C(=O)NCC(N)=O

References

General References
Not Available
PubChem Compound
9938933
PubChem Substance
347829195
ChemSpider
8114558
ChEMBL
CHEMBL450656
ZINC
ZINC000014175498
Wikipedia
Rotigaptide

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
Not AvailableCompletedBasic ScienceCardiovascular Disease (CVD) / Vascular Diseases1

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 Solubility1.56 mg/mLALOGPS
logP-1.3ALOGPS
logP-4.6Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)9.5Chemaxon
pKa (Strongest Basic)-1.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area240.57 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity152.56 m3·mol-1Chemaxon
Polarizability62.08 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
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

Drug created at October 21, 2016 02:36 / Updated at February 21, 2021 18:54