TMC-647055
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- TMC-647055
- DrugBank Accession Number
- DB11822
- Background
TMC647055 has been used in trials studying the treatment of Hepatitis C, Chronic Hepatitis C, Hepatitis C, Chronic, and Chronic Hepatitis C Virus.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 606.74
Monoisotopic: 606.251206134 - Chemical Formula
- C32H38N4O6S
- Synonyms
- Not Available
- External IDs
- TMC647055
Pharmacology
- Indication
Not Available
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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
- 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 macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Macrolactams
- Sub Class
- Not Available
- Direct Parent
- Macrolactams
- Alternative Parents
- Benzazepines / Pyrroloazepines / 3-alkylindoles / Anisoles / Alkyl aryl ethers / Azepines / Substituted pyrroles / Tertiary carboxylic acid amides / Organic sulfuric acids and derivatives / Heteroaromatic compounds show 9 more
- Substituents
- 3-alkylindole / Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Azacycle / Azepine / Benzazepine / Benzenoid / Carbonyl group / Carboxamide group show 22 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 11BD024G7J
- CAS number
- 1204416-97-6
- InChI Key
- UOBYJVFBFSLCTQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C32H38N4O6S/c1-34-13-15-42-16-14-35(2)43(39,40)33-31(37)22-9-11-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)10-12-26(23)30(36)29(27)21-7-5-4-6-8-21/h9-12,17-19,21H,4-8,13-16,20H2,1-3H3,(H,33,37)
- IUPAC Name
- 28-cyclohexyl-22-methoxy-10,16-dimethyl-13-oxa-9lambda6-thia-1,8,10,16-tetraazapentacyclo[16.8.1.1^{2,6}.1^{3,26}.0^{20,25}]nonacosa-2(29),3,5,18,20,22,24,26(28)-octaene-7,9,9,17-tetrone
- SMILES
- COC1=CC=C2C3=C(C4CCCCC4)C4=CC=C5C=C4N3CC(=CC2=C1)C(=O)N(C)CCOCCN(C)S(=O)(=O)NC5=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 44556044
- PubChem Substance
- 347828169
- ChemSpider
- 28522119
- BindingDB
- 243456
- ChEMBL
- CHEMBL2043025
- ZINC
- ZINC000084726167
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Chronic Hepatitis C Virus (HCV) Infection 2 1 Completed Treatment Chronic Hepatitis C Virus (HCV) Infection 1 1 Completed Treatment Healthy Volunteers (HV) 1 1 Completed Treatment Hepatitis C Virus (HCV) Infection 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
Property Value Source Water Solubility 0.00371 mg/mL ALOGPS logP 3.61 ALOGPS logP 3.36 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 4.16 Chemaxon pKa (Strongest Basic) -0.39 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 110.18 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 166.09 m3·mol-1 Chemaxon Polarizability 66.27 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No 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]- 253.7623184 predictedDarkChem Lite v0.1.0 [M-H]- 236.52492 predictedDeepCCS 1.0 (2019) [M+H]+ 255.2801184 predictedDarkChem Lite v0.1.0 [M+H]+ 238.92047 predictedDeepCCS 1.0 (2019) [M+Na]+ 244.833 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 20:51 / Updated at June 12, 2020 16:53