GS-9256

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
GS-9256
Accession Number
DB12876
Type
Small Molecule
Groups
Investigational
Description

GS-9256 has been used in trials studying the treatment of HCV Infection and Chronic Hepatitis C Infection.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
8V42Y78HRU
CAS number
1001094-46-7
Weight
Average: 957.47
Monoisotopic: 956.327455
Chemical Formula
C46H56ClF2N6O8PS
InChI Key
RFGUWOCFYCYEDM-ZOMNBDOOSA-N
InChI
InChI=1S/C46H56ClF2N6O8PS/c1-26(2)50-44-52-36(25-65-44)35-21-39(30-18-19-38(61-3)40(47)41(30)51-35)62-29-20-37-42(56)54-46(64(59,60)24-31-32(48)15-11-16-33(31)49)22-27(46)12-7-5-4-6-8-17-34(43(57)55(37)23-29)53-45(58)63-28-13-9-10-14-28/h11,15-16,18-19,21,25-29,34,37H,4-10,12-14,17,20,22-24H2,1-3H3,(H,50,52)(H,53,58)(H,54,56)(H,59,60)/t27-,29-,34+,37+,46+/m1/s1
IUPAC Name
[(1S,4S,6R,14S,18R)-18-[(8-chloro-7-methoxy-2-{2-[(propan-2-yl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-14-{[(cyclopentyloxy)carbonyl]amino}-2,15-dioxo-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadecan-4-yl][(2,6-difluorophenyl)methyl]phosphinic acid
SMILES
COC1=C(Cl)C2=NC(=CC(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCCCC[C@@H]3C[C@]3(NC4=O)P(O)(=O)CC3=C(F)C=CC=C3F)NC(=O)OC3CCCC3)=C2C=C1)C1=CSC(NC(C)C)=N1

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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
24823649
PubChem Substance
347829032
ChemSpider
28497303
ChEMBL
CHEMBL1956820

Clinical Trials

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

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 Solubility0.00136 mg/mLALOGPS
logP5.64ALOGPS
logP7.63ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)1.55ChemAxon
pKa (Strongest Basic)0.88ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area181.31 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity240.88 m3·mol-1ChemAxon
Polarizability98.19 Å3ChemAxon
Number of Rings8ChemAxon
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 cyclic peptides. These are compounds containing a cyclic moiety bearing a peptide backbone.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Cyclic peptides
Alternative Parents
Dipeptides / Macrolactams / Chloroquinolines / Alpha amino acids and derivatives / Anisoles / 2,4-disubstituted thiazoles / Alkyl aryl ethers / Fluorobenzenes / 2-amino-1,3-thiazoles / Pyridines and derivatives
show 16 more
Substituents
Alpha-dipeptide / Cyclic alpha peptide / Macrolactam / Haloquinoline / Chloroquinoline / Alpha-amino acid or derivatives / Quinoline / Anisole / Phenol ether / 2,4-disubstituted 1,3-thiazole
show 35 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 18:57 / Updated on June 04, 2019 07:44