NAV

Elismetrep

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

Identification

Generic Name
Elismetrep
DrugBank Accession Number
DB15287
Background

Elismetrep is under investigation in clinical trial NCT02429102 (A Study to Investigate the Safety, Tolerability and Pharmacokinetics of MT-8554 in Healthy Subjects).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 542.53
Monoisotopic: 542.112327447
Chemical Formula
C27H21F3N2O5S
Synonyms
  • Elismetrep
External IDs
  • MT-8554
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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
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
KIB8V5UR7D
CAS number
1400699-64-0
InChI Key
CWEFDWIKLABKBX-UHFFFAOYSA-N
InChI
InChI=1S/C27H21F3N2O5S/c28-27(29,30)37-21-11-5-17(6-12-21)16-32(38(35,36)22-13-9-19(10-14-22)26(33)34)25-24(18-7-8-18)23-4-2-1-3-20(23)15-31-25/h1-6,9-15,18H,7-8,16H2,(H,33,34)
IUPAC Name
4-[(4-cyclopropylisoquinolin-3-yl)({[4-(trifluoromethoxy)phenyl]methyl})sulfamoyl]benzoic acid
SMILES
OC(=O)C1=CC=C(C=C1)S(=O)(=O)N(CC1=CC=C(OC(F)(F)F)C=C1)C1=NC=C2C=CC=CC2=C1C1CC1

References

General References
Not Available
ChemSpider
58935213
BindingDB
151677
ChEMBL
CHEMBL3682589
ZINC
ZINC000203668161

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentMenopause-Related Hot Flashes1
2CompletedTreatmentPainful Diabetic Peripheral Neuropathy (PDPN)2
2CompletedTreatmentVasomotor Symptoms Associated With Menopause1
1CompletedNot AvailableHealthy Volunteers (HV)3
1CompletedOtherHealthy Volunteers (HV)2

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 Solubility0.00101 mg/mLALOGPS
logP4.93ALOGPS
logP6.65Chemaxon
logS-5.7ALOGPS
pKa (Strongest Acidic)3.52Chemaxon
pKa (Strongest Basic)0.63Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area96.8 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity129.72 m3·mol-1Chemaxon
Polarizability50.95 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/MSsplash10-0006-0000090000-7569addb7d5b711782e5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0101090000-7819f33a45949e04517e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-0500090000-a4f02507a73a4dcfdf2b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0101290000-4b39dd49414925052f5e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6x-0932730000-d2a98ca852ccf099e00e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-1398300000-84855e9686bc98d58e39
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 15:08 / Updated at February 21, 2021 18:55