NAV

Mapracorat

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

Identification

Generic Name
Mapracorat
DrugBank Accession Number
DB12041
Background

Mapracorat has been investigated for the treatment of Eczema and Atopic Dermatitis.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 462.489
Monoisotopic: 462.193040737
Chemical Formula
C25H26F4N2O2
Synonyms
  • Mapracorat
External IDs
  • BOL-303242-X
  • BOL-303242X
  • ZK 245186
  • ZK-245186
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Aminoquinolines and derivatives
Direct Parent
Aminoquinolines and derivatives
Alternative Parents
Coumarans / Secondary alkylarylamines / Alkyl aryl ethers / Aralkylamines / Methylpyridines / Aryl fluorides / Benzenoids / Tertiary alcohols / Heteroaromatic compounds / 1,2-aminoalcohols
show 6 more
Substituents
1,2-aminoalcohol / Alcohol / Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Amine / Aminoquinoline / Aralkylamine / Aromatic heteropolycyclic compound / Aryl fluoride
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
145V79YBVP
CAS number
887375-26-0
InChI Key
VJGFOYBQOIPQFY-XMMPIXPASA-N
InChI
InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3/t24-/m1/s1
IUPAC Name
(2R)-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-1-[(2-methylquinolin-5-yl)amino]-2-(trifluoromethyl)pentan-2-ol
SMILES
CC1=CC=C2C(NC[C@](O)(CC(C)(C)C3=CC(F)=CC4=C3OCC4)C(F)(F)F)=CC=CC2=N1

References

General References
Not Available
PubChem Compound
24795088
PubChem Substance
347828352
ChemSpider
25104194
ChEMBL
CHEMBL2103876
Wikipedia
Mapracorat

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
3CompletedTreatmentCataracts1
3CompletedTreatmentCataracts / Inflammation / Surgery2
3TerminatedTreatmentCataracts / Inflammation / Pain1
2CompletedPreventionAllergic Conjunctivitis (AC)1
2CompletedTreatmentAtopic Dermatitis5

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 Solubility0.00337 mg/mLALOGPS
logP4.99ALOGPS
logP5.05Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)10.86Chemaxon
pKa (Strongest Basic)5.81Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area54.38 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity119.05 m3·mol-1Chemaxon
Polarizability45.38 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-03di-0000900000-82b94f4326107bd7d373
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0040900000-eb60172536a26a64bce0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-0300900000-4bb5429ac6ecd72e074d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0229-0510900000-b8ba7747ae8d430e99cd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0596-0900000000-d800b330bfdeacacb39d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-0931400000-e63dfae7572c6408ed7e
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-203.36601
predicted
DeepCCS 1.0 (2019)
[M+H]+205.76158
predicted
DeepCCS 1.0 (2019)
[M+Na]+211.67412
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:14 / Updated at February 21, 2021 18:53