TMC-647055

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
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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 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
PubChem Compound
44556044
PubChem Substance
347828169
ChemSpider
28522119
BindingDB
243456
ChEMBL
CHEMBL2043025
ZINC
ZINC000084726167

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentChronic Hepatitis C Virus (HCV) Infection2
1CompletedTreatmentChronic Hepatitis C Virus (HCV) Infection1
1CompletedTreatmentHealthy Volunteers (HV)1
1CompletedTreatmentHepatitis C Virus (HCV) Infection2

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 Solubility0.00371 mg/mLALOGPS
logP3.61ALOGPS
logP3.36Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)4.16Chemaxon
pKa (Strongest Basic)-0.39Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area110.18 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity166.09 m3·mol-1Chemaxon
Polarizability66.27 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ab9-0000049000-c0de287b64a7b8ddac1e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000009000-9d6c75ed31011a8e35bc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000019000-6f586518758038d74809
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000009000-ebae979c1d5ca5db2610
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0h03-0000190000-643ac889a51216d421e0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1000194000-940d573028ad3b221fe9
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-253.7623184
predicted
DarkChem Lite v0.1.0
[M-H]-236.52492
predicted
DeepCCS 1.0 (2019)
[M+H]+255.2801184
predicted
DarkChem Lite v0.1.0
[M+H]+238.92047
predicted
DeepCCS 1.0 (2019)
[M+Na]+244.833
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:51 / Updated at June 12, 2020 16:53