CHF-6001

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

Reduce drug development failure rates
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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.
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
PubChem Compound
70662473
PubChem Substance
347828976
ChemSpider
31137693
ChEMBL
CHEMBL3113974
ZINC
ZINC000150603137

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3RecruitingTreatmentChronic Obstructive Pulmonary Disease (COPD)2
2CompletedTreatmentAsthma1
2CompletedTreatmentChronic Obstructive Pulmonary Disease (COPD)3
2RecruitingTreatmentUncontrolled Asthma1
1CompletedOtherChronic 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
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
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-230.53159
predicted
DeepCCS 1.0 (2019)
[M+H]+232.427
predicted
DeepCCS 1.0 (2019)
[M+Na]+239.1891
predicted
DeepCCS 1.0 (2019)

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