NAV

E-6005

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

Identification

Generic Name
E-6005
DrugBank Accession Number
DB12776
Background

E6005 has been used in trials studying the treatment of Atopic Dermatitis.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 472.501
Monoisotopic: 472.174669889
Chemical Formula
C26H24N4O5
Synonyms
Not Available
External IDs
  • E6005
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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.
DrugInteraction
Integrate drug-drug
interactions in your software
RiociguatE-6005 may increase the hypotensive activities of Riociguat.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Benzanilides
Alternative Parents
Phenylpyrimidines / Quinazolinamines / Benzoic acid esters / Benzamides / Benzoyl derivatives / Anisoles / Aminopyrimidines and derivatives / Alkyl aryl ethers / Methyl esters / Heteroaromatic compounds
show 5 more
Substituents
4-phenylpyrimidine / Alkyl aryl ether / Amine / Aminopyrimidine / Anisole / Aromatic heteropolycyclic compound / Azacycle / Benzamide / Benzanilide / Benzoate ester
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
TO043KKB9C
CAS number
947620-48-6
InChI Key
BBTFKAOFCSOZMB-UHFFFAOYSA-N
InChI
InChI=1S/C26H24N4O5/c1-27-26-29-20-14-22(34-3)21(33-2)13-19(20)23(30-26)17-6-5-7-18(12-17)28-24(31)15-8-10-16(11-9-15)25(32)35-4/h5-14H,1-4H3,(H,28,31)(H,27,29,30)
IUPAC Name
methyl 4-({3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl}carbamoyl)benzoate
SMILES
CNC1=NC(C2=CC=CC(NC(=O)C3=CC=C(C=C3)C(=O)OC)=C2)=C2C=C(OC)C(OC)=CC2=N1

References

General References
Not Available
PubChem Compound
24864553
PubChem Substance
347828958
ChemSpider
32701117
ChEMBL
CHEMBL3989967
ZINC
ZINC000113676839

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAtopic Dermatitis1
1, 2CompletedTreatmentAtopic Dermatitis2

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 Solubility0.00449 mg/mLALOGPS
logP4.03ALOGPS
logP4.39Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)12.54Chemaxon
pKa (Strongest Basic)4.56Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area111.67 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity134.19 m3·mol-1Chemaxon
Polarizability50.32 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
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/MSsplash10-022c-0201900000-9f8379e1c2361251ca9e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-0001900000-c9b8f8421dd8bd3e89bf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0000900000-889d24e9461e0805446b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0596-1002900000-d424d40ee33b25866e28
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aba-0966700000-f260953eb0e814feaf23
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-9407400000-76f13b349b9a93ea4897
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]-204.56702
predicted
DeepCCS 1.0 (2019)
[M+H]+206.96257
predicted
DeepCCS 1.0 (2019)
[M+Na]+213.21893
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:11 / Updated at June 12, 2020 16:53