Cibinetide

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
Cibinetide
Accession Number
DB13006
Type
Small Molecule
Groups
Investigational
Description

Cibinetide has been used in trials studying the basic science of Depression.

Structure
Thumb
Synonyms
Not Available
External IDs
ARA-290 / ARA290
Categories
UNII
9W5677JKDA
CAS number
1208243-50-8
Weight
Average: 1257.324
Monoisotopic: 1256.599693789
Chemical Formula
C51H84N16O21
InChI Key
WZTIQQBMSJTRBR-WYKNNRPVSA-N
InChI
InChI=1S/C51H84N16O21/c1-22(2)17-30(47(84)65-32(19-36(53)71)48(85)66-33(20-68)49(86)67-34(21-69)50(87)88)63-40(77)24(5)57-41(78)25(7-6-16-56-51(54)55)59-43(80)29(11-15-39(75)76)62-46(83)31(18-23(3)4)64-45(82)27(8-12-35(52)70)60-44(81)28(10-14-38(73)74)61-42(79)26-9-13-37(72)58-26/h22-34,68-69H,6-21H2,1-5H3,(H2,52,70)(H2,53,71)(H,57,78)(H,58,72)(H,59,80)(H,60,81)(H,61,79)(H,62,83)(H,63,77)(H,64,82)(H,65,84)(H,66,85)(H,67,86)(H,73,74)(H,75,76)(H,87,88)(H4,54,55,56)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
IUPAC Name
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-4-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanoic acid
SMILES
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=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
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

References

General References
Not Available
External Links
PubChem Compound
91810664
PubChem Substance
347829143
ChemSpider
35013013
ChEMBL
CHEMBL3545305

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2CompletedBasic ScienceDepression1
2CompletedTreatmentNeuropathy of Sarcoidosis1

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 Solubility0.232 mg/mLALOGPS
logP-2.3ALOGPS
logP-12ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)2.91ChemAxon
pKa (Strongest Basic)11.67ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count21ChemAxon
Polar Surface Area620.54 Å2ChemAxon
Rotatable Bond Count42ChemAxon
Refractivity306.97 m3·mol-1ChemAxon
Polarizability124.09 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
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/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 polypeptides. These are peptides containing ten or more amino acid residues.
Kingdom
Organic compounds
Super Class
Organic Polymers
Class
Polypeptides
Sub Class
Not Available
Direct Parent
Polypeptides
Alternative Parents
Peptides / Glutamic acid and derivatives / Glutamine and derivatives / Asparagine and derivatives / Leucine and derivatives / Proline and derivatives / N-acyl-L-alpha-amino acids / Serine and derivatives / Alpha amino acid amides / Alanine and derivatives
show 17 more
Substituents
Polypeptide / Alpha peptide / Glutamic acid or derivatives / Glutamine or derivatives / Asparagine or derivatives / Leucine or derivatives / N-acyl-l-alpha-amino acid / N-acyl-alpha-amino acid / N-acyl-alpha amino acid or derivatives / Proline or derivatives
show 38 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 20:01 / Updated on September 02, 2019 19:51