This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
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Identification
- Generic Name
- GS-9256
- DrugBank Accession Number
- DB12876
- Background
GS-9256 has been used in trials studying the treatment of HCV Infection and Chronic Hepatitis C Infection.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for GS-9256 (DB12876)
- Weight
- Average: 957.47
Monoisotopic: 956.327455 - Chemical Formula
- C46H56ClF2N6O8PS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AGag-Pol polyprotein inhibitor- 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
- 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 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
- 1,3-thiazol-2-amine / 2,4-disubstituted 1,3-thiazole / Alkyl aryl ether / Alpha-amino acid or derivatives / Alpha-dipeptide / Amine / Anisole / Aromatic heteropolycyclic compound / Aryl chloride / Aryl fluoride show 35 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 8V42Y78HRU
- CAS number
- 1001094-46-7
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24823649
- PubChem Substance
- 347829032
- ChemSpider
- 28497303
- ChEMBL
- CHEMBL1956820
- ZINC
- ZINC000150609284
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data2 Completed Treatment Chronic Hepatitis C Virus (HCV) Infection 1 somestatus stop reason just information to hide 2 Completed Treatment Hepatitis C Virus (HCV) Infection 1 somestatus stop reason just information to hide
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 0.00136 mg/mL ALOGPS logP 5.64 ALOGPS logP 7.63 Chemaxon logS -5.8 ALOGPS pKa (Strongest Acidic) 1.55 Chemaxon pKa (Strongest Basic) 0.88 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 181.31 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 240.88 m3·mol-1 Chemaxon Polarizability 98.19 Å3 Chemaxon Number of Rings 8 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
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 299.19766 predictedDeepCCS 1.0 (2019) [M+H]+ 301.09305 predictedDeepCCS 1.0 (2019) [M+Na]+ 306.871 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P03366
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 163287.51 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at October 21, 2016 00:57 / Updated at August 27, 2024 19:16