Coleneuramide

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

Identification

Generic Name
Coleneuramide
DrugBank Accession Number
DB14932
Background

Coleneuramide is under investigation in clinical trial NCT00307749 (Safety and Efficacy of MCC-257 in the Treatment of Diabetic Polyneuropathy).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 692.979
Monoisotopic: 692.497567158
Chemical Formula
C39H68N2O8
Synonyms
  • Coleneuramide
External IDs
  • MCC-257

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 steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Steroidal glycosides
Direct Parent
Steroidal glycosides
Alternative Parents
Cholestane steroids / N-acylneuraminic acids and derivatives / Pregnane-type alkaloids / Azasteroids and derivatives / C-glycosyl compounds / Alkaloids and derivatives / Ketals / Pyrans / Oxanes / Acetamides
show 10 more
Substituents
Acetal / Acetamide / Alcohol / Aliphatic heteropolycyclic compound / Alkaloid or derivatives / Azasteroid / C-glycosyl compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative
show 22 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
G2D52T65LR
CAS number
204200-47-5
InChI Key
CHMRTBYTCBDIRG-JQZMMWJVSA-N
InChI
InChI=1S/C39H68N2O8/c1-22(2)9-8-10-23(3)28-13-14-29-27-12-11-25-19-26(15-17-37(25,5)30(27)16-18-38(28,29)6)41-36(47)39(48-7)20-31(44)33(40-24(4)43)35(49-39)34(46)32(45)21-42/h22-23,25-35,42,44-46H,8-21H2,1-7H3,(H,40,43)(H,41,47)/t23-,25+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35-,37+,38-,39-/m1/s1
IUPAC Name
(2R,4S,5R,6R)-N-[(1R,3aS,3bR,5aS,7R,9aS,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]-5-acetamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
SMILES
CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(=O)N[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]23)C1

References

General References
Not Available
ChemSpider
28529003
ChEMBL
CHEMBL2105634
ZINC
ZINC000085540178

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentDiabetic Polyneuropathy1

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 Solubility0.00153 mg/mLALOGPS
logP4.33ALOGPS
logP4.53Chemaxon
logS-5.7ALOGPS
pKa (Strongest Acidic)12.63Chemaxon
pKa (Strongest Basic)-1.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area157.58 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity186.76 m3·mol-1Chemaxon
Polarizability81.47 Å3Chemaxon
Number of Rings5Chemaxon
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/MSsplash10-0006-0000009000-90221a5b574c6b716fa0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00y3-9000023000-30badd11f0a0acbede41
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pkc-8111229000-482993d2371636d1fd5c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kai-7024049000-be26f628d108f2240e57
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-6012394000-5bc328020113d1e3bdd1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05gl-5493351000-76f5ef5f52cd2d4e64cc
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 14:36 / Updated at February 21, 2021 18:55