CTS-1027

Identification

Name
CTS-1027
Accession Number
DB08490  (DB12372)
Type
Small Molecule
Groups
Experimental, Investigational
Description

CTS-1027 has been used in trials studying the treatment of Hepatitis C and Chronic Hepatitis C Virus Infection.

Structure
Thumb
Synonyms
Not Available
External IDs
CTS 1027 / RO 1130830 / RO-1130830 / RS 130830 / RS-130830
Categories
Not Available
UNII
2QD3F58224
CAS number
193022-04-7
Weight
Average: 425.883
Monoisotopic: 425.069985774
Chemical Formula
C19H20ClNO6S
InChI Key
ROSNVSQTEGHUKU-UHFFFAOYSA-N
InChI
InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
IUPAC Name
4-{[4-(4-chlorophenoxy)benzenesulfonyl]methyl}-N-hydroxyoxane-4-carboxamide
SMILES
ONC(=O)C1(CS(=O)(=O)C2=CC=C(OC3=CC=C(Cl)C=C3)C=C2)CCOCC1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCollagenase 3Not AvailableHuman
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
3342298
PubChem Substance
99444961
ChemSpider
2588963
BindingDB
11863
ChEMBL
CHEMBL440498
HET
RS1
PDB Entries
830c

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentChronic Hepatitis C Virus (HCV) Infection1
2CompletedTreatmentHepatitis C Viral Infection2
2TerminatedTreatmentHepatitis C Viral Infection1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0115 mg/mLALOGPS
logP2.41ALOGPS
logP2.25ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)8.82ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area101.93 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity104.02 m3·mol-1ChemAxon
Polarizability41.11 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7654
Blood Brain Barrier+0.8874
Caco-2 permeable-0.6186
P-glycoprotein substrateNon-substrate0.5252
P-glycoprotein inhibitor IInhibitor0.5448
P-glycoprotein inhibitor IINon-inhibitor0.689
Renal organic cation transporterNon-inhibitor0.7539
CYP450 2C9 substrateNon-substrate0.7039
CYP450 2D6 substrateNon-substrate0.7993
CYP450 3A4 substrateSubstrate0.59
CYP450 1A2 substrateNon-inhibitor0.698
CYP450 2C9 inhibitorNon-inhibitor0.5976
CYP450 2D6 inhibitorNon-inhibitor0.8405
CYP450 2C19 inhibitorNon-inhibitor0.5487
CYP450 3A4 inhibitorInhibitor0.6617
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.606
Ames testNon AMES toxic0.5656
CarcinogenicityNon-carcinogens0.7199
BiodegradationNot ready biodegradable0.9902
Rat acute toxicity2.5523 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9429
hERG inhibition (predictor II)Inhibitor0.587
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

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 diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylethers
Direct Parent
Diphenylethers
Alternative Parents
Diarylethers / Benzenesulfonyl compounds / Phenoxy compounds / Phenol ethers / Chlorobenzenes / Oxanes / Aryl chlorides / Sulfones / Hydroxamic acids / Oxacyclic compounds
show 7 more
Substituents
Diphenylether / Diaryl ether / Benzenesulfonyl group / Phenoxy compound / Phenol ether / Halobenzene / Chlorobenzene / Aryl chloride / Aryl halide / Oxane
show 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Details
1. Collagenase 3
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Plays a role in the degradation of extracellular matrix proteins including fibrillar collagen, fibronectin, TNC and ACAN. Cleaves triple helical collagens, including type I, type II and type III co...
Gene Name
MMP13
Uniprot ID
P45452
Uniprot Name
Collagenase 3
Molecular Weight
53819.32 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on September 15, 2010 15:32 / Updated on December 01, 2017 16:05