E-6005
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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
- Weight
- Average: 472.501
Monoisotopic: 472.174669889 - Chemical Formula
- C26H24N4O5
- Synonyms
- Not Available
- External IDs
- E6005
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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.
Drug Interaction Integrate drug-drug
interactions in your softwareRiociguat E-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
- External Links
- PubChem Compound
- 24864553
- PubChem Substance
- 347828958
- ChemSpider
- 32701117
- ChEMBL
- CHEMBL3989967
- ZINC
- ZINC000113676839
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Atopic Dermatitis 1 1, 2 Completed Treatment Atopic Dermatitis 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
Property Value Source Water Solubility 0.00449 mg/mL ALOGPS logP 4.03 ALOGPS logP 4.39 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 12.54 Chemaxon pKa (Strongest Basic) 4.56 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 111.67 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 134.19 m3·mol-1 Chemaxon Polarizability 50.32 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-022c-0201900000-9f8379e1c2361251ca9e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00dl-0001900000-c9b8f8421dd8bd3e89bf Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0000900000-889d24e9461e0805446b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0596-1002900000-d424d40ee33b25866e28 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0aba-0966700000-f260953eb0e814feaf23 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-056r-9407400000-76f13b349b9a93ea4897 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 204.56702 predictedDeepCCS 1.0 (2019) [M+H]+ 206.96257 predictedDeepCCS 1.0 (2019) [M+Na]+ 213.21893 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 00:11 / Updated at June 12, 2020 16:53