CHF-6001

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

Identification

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Name
CHF-6001
Accession Number
DB12800
Type
Small Molecule
Groups
Investigational
Description

CHF6001 has been used in trials studying the treatment of Asthma and Chronic Obstructive Pulmonary Disease.

Structure
Thumb
Synonyms
Not Available
External IDs
CHF6001 / J3.309.618F
Categories
UNII
0984EU6E2F
CAS number
1239278-59-1
Weight
Average: 687.53
Monoisotopic: 686.1067988
Chemical Formula
C30H30Cl2F2N2O8S
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
70662473
PubChem Substance
347828976
ChemSpider
31137693
ChEMBL
CHEMBL3113974

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentChronic Obstructive Pulmonary Disease (COPD)2
2CompletedTreatmentAsthma Bronchial1
2CompletedTreatmentChronic Obstructive Pulmonary Disease (COPD)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 Solubility0.000157 mg/mLALOGPS
logP5.7ALOGPS
logP4.89ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)7.06ChemAxon
pKa (Strongest Basic)0.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area127.1 Å2ChemAxon
Rotatable Bond Count15ChemAxon
Refractivity162.46 m3·mol-1ChemAxon
Polarizability65.72 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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Benzoate ester / Benzyloxycarbonyl / Sulfanilide / Phenoxy compound / Benzoyl / Polyhalopyridine / Phenol ether / Alkyl aryl ether / Aryl chloride / Aryl halide
show 29 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 18:21 / Updated on September 02, 2019 19:47