E-6201

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

Identification

Name
E-6201
Accession Number
DB11687
Type
Small Molecule
Groups
Investigational
Description

E6201 has been investigated for the treatment of Chronic Plaque Psoriasis.

Structure
Thumb
Synonyms
Not Available
External IDs
E6201 / ER-806201
Categories
Not Available
UNII
CZP9GB25HO
CAS number
603987-35-5
Weight
Average: 389.448
Monoisotopic: 389.183837593
Chemical Formula
C21H27NO6
InChI Key
MWUFVYLAWAXDHQ-HMNLTAHHSA-N
InChI
InChI=1S/C21H27NO6/c1-4-22-15-10-14-6-5-7-16(23)20(26)17(24)9-8-12(2)13(3)28-21(27)19(14)18(25)11-15/h5-6,8-13,16,20,22-23,25-26H,4,7H2,1-3H3/b6-5+,9-8-/t12-,13+,16+,20+/m1/s1
IUPAC Name
(3S,4R,8S,9S)-14-(ethylamino)-8,9,16-trihydroxy-3,4-dimethyl-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7-dione
SMILES
CCNC1=CC2=C(C(O)=C1)C(=O)O[C@@H](C)[C@H](C)\C=C/C(=O)[C@@H](O)[C@@H](O)C\C=C\2

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
DrugInteraction
(4R)-limoneneThe risk or severity of adverse effects can be increased when (4R)-limonene is combined with E-6201.
16-BromoepiandrosteroneThe risk or severity of adverse effects can be increased when E-6201 is combined with 16-Bromoepiandrosterone.
19-norandrostenedioneThe risk or severity of adverse effects can be increased when E-6201 is combined with 19-norandrostenedione.
5-androstenedioneThe risk or severity of adverse effects can be increased when E-6201 is combined with 5-androstenedione.
AceclofenacThe risk or severity of adverse effects can be increased when E-6201 is combined with Aceclofenac.
AcemetacinThe risk or severity of adverse effects can be increased when E-6201 is combined with Acemetacin.
AlclofenacThe risk or severity of adverse effects can be increased when E-6201 is combined with Alclofenac.
AldosteroneThe risk or severity of adverse effects can be increased when E-6201 is combined with Aldosterone.
AlminoprofenThe risk or severity of adverse effects can be increased when E-6201 is combined with Alminoprofen.
AndrographolideThe risk or severity of adverse effects can be increased when Andrographolide is combined with E-6201.
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
10172827
PubChem Substance
347828053
ChemSpider
8348332
ChEMBL
CHEMBL1097999

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1Unknown StatusTreatmentAdvanced Solid Tumors1
1, 2TerminatedTreatmentCMML / Leukemia Acute Myeloid Leukemia (AML) / Smith-Magenis Syndrome1
2CompletedTreatmentChronic Plaque Psoriasis1
2CompletedTreatmentPsoriasis Vulgaris (Plaque Psoriasis)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
PropertyValueSource
Water Solubility0.43 mg/mLALOGPS
logP3.09ALOGPS
logP2.92ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)9.86ChemAxon
pKa (Strongest Basic)2.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.09 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity109.72 m3·mol-1ChemAxon
Polarizability41.34 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Macrolides and analogues
Sub Class
Not Available
Direct Parent
Macrolides and analogues
Alternative Parents
Secondary alkylarylamines / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Vinylogous acids / Secondary alcohols / Lactones / Cyclic ketones / Carboxylic acid esters / Amino acids and derivatives / 1,2-diols
show 3 more
Substituents
Macrolide / 1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Secondary aliphatic/aromatic amine / Benzenoid / Vinylogous acid / 1,2-diol / Amino acid or derivatives / Carboxylic acid ester
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:40 / Updated on October 01, 2018 15:03