CHF-6001
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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
- CHF-6001
- DrugBank Accession Number
- DB12800
- Background
CHF6001 has been used in trials studying the treatment of Asthma and Chronic Obstructive Pulmonary Disease.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 687.53
Monoisotopic: 686.1067988 - Chemical Formula
- C30H30Cl2F2N2O8S
- Synonyms
- Not Available
- External IDs
- CHF6001
- J3.309.618F
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 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 benzoic acid esters. These are ester derivatives of benzoic acid.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Benzoic acid esters
- Alternative Parents
- Sulfanilides / Benzyloxycarbonyls / Polyhalopyridines / Phenoxy compounds / Phenol ethers / Benzoyl derivatives / Alkyl aryl ethers / Pyridinium derivatives / Organosulfonamides / Aryl chlorides show 13 more
- Substituents
- Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzoate ester / Benzoyl show 29 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 0984EU6E2F
- CAS number
- 1239278-59-1
- InChI Key
- VCFBPAOSTLMYIV-SANMLTNESA-N
- InChI
- InChI=1S/C30H30Cl2F2N2O8S/c1-45(39,40)35-24-8-6-20(11-27(24)41-15-17-2-3-17)29(37)43-26(12-21-22(31)13-36(38)14-23(21)32)19-7-9-25(44-30(33)34)28(10-19)42-16-18-4-5-18/h6-11,13-14,17-18,26,30,35H,2-5,12,15-16H2,1H3/t26-/m0/s1
- IUPAC Name
- 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[3-(cyclopropylmethoxy)-4-methanesulfonamidobenzoyloxy]ethyl]pyridin-1-ium-1-olate
- SMILES
- CS(=O)(=O)NC1=CC=C(C=C1OCC1CC1)C(=O)O[C@@H](CC1=C(Cl)C=[N+]([O-])C=C1Cl)C1=CC=C(OC(F)F)C(OCC2CC2)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 70662473
- PubChem Substance
- 347828976
- ChemSpider
- 31137693
- ChEMBL
- CHEMBL3113974
- ZINC
- ZINC000150603137
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count 3 Recruiting Treatment Chronic Obstructive Pulmonary Disease (COPD) 2 2 Completed Treatment Asthma 1 2 Completed Treatment Chronic Obstructive Pulmonary Disease (COPD) 3 2 Not Yet Recruiting Treatment Uncontrolled Asthma 1 1 Completed Other Chronic Obstructive Pulmonary Disease (COPD) 3
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 0.000157 mg/mL ALOGPS logP 5.7 ALOGPS logP 4.89 Chemaxon logS -6.6 ALOGPS pKa (Strongest Acidic) 7.06 Chemaxon pKa (Strongest Basic) 0.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 127.1 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 162.46 m3·mol-1 Chemaxon Polarizability 65.72 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No 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
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 230.53159 predictedDeepCCS 1.0 (2019) [M+H]+ 232.427 predictedDeepCCS 1.0 (2019) [M+Na]+ 239.1891 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 00:21 / Updated at June 12, 2020 16:53