Rotigaptide

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

Identification

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Name
Rotigaptide
Accession Number
DB13067
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
Categories
UNII
GFA1W6KO7N
CAS number
355151-12-1
Weight
Average: 617.66
Monoisotopic: 617.280925864
Chemical Formula
C28H39N7O9
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
9938933
PubChem Substance
347829195
ChemSpider
8114558
ChEMBL
CHEMBL450656
Wikipedia
Rotigaptide

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
Not AvailableUnknown StatusBasic ScienceHeart Diseases / 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

Taxonomy

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
Alpha-oligopeptide / N-acyl-alpha amino acid or derivatives / Proline or derivatives / Alpha-amino acid amide / Alanine or derivatives / N-substituted-alpha-amino acid / Alpha-amino acid or derivatives / Amphetamine or derivatives / Pyrrolidine carboxylic acid or derivatives / Pyrrolidine-2-carboxamide
show 23 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 20:36 / Updated on June 04, 2019 07:47