Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- (3R)-3-[3,5-Bis(trifluoromethyl)anilino]-2-cyano-3-sulfanylpropanamide
- DrugBank Accession Number
- DB06913
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (3R)-3-[3,5-Bis(trifluoromethyl)anilino]-2-cyano-3-sulfanylpropanamide (DB06913)
- Weight
- Average: 357.275
Monoisotopic: 357.037051845 - Chemical Formula
- C12H9F6N3OS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UGenome polyprotein Not Available Hepatitis C virus subtype 1b - 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Trifluoromethylbenzenes
- Direct Parent
- Trifluoromethylbenzenes
- Alternative Parents
- Phenylalkylamines / Secondary alkylarylamines / Nitriles / Carboximidic acids / Alkylthiols / Organopnictogen compounds / Organooxygen compounds / Organofluorides / Hydrocarbon derivatives / Alkyl fluorides
- Substituents
- Alkyl fluoride / Alkyl halide / Alkylthiol / Amine / Aromatic homomonocyclic compound / Carbonitrile / Carboximidic acid / Carboximidic acid derivative / Hydrocarbon derivative / Nitrile
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZTUMRSFHUOBXAC-LHIURRSHSA-N
- InChI
- InChI=1S/C12H9F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)21-10(23)8(4-19)9(20)22/h1-3,8,10,21,23H,(H2,20,22)/t8?,10-/m1/s1
- IUPAC Name
- 2-[(R)-{[3,5-bis(trifluoromethyl)phenyl]amino}(sulfanyl)methyl]-2-cyanoacetamide
- SMILES
- [H]S[C@@H](N([H])C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(C#N)C(=O)N([H])[H]
References
- General References
- Not Available
- External Links
- PDB Entries
- 2ijn
Clinical Trials
- Clinical Trials
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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
Property Value Source Water Solubility 0.0304 mg/mL ALOGPS logP 3.57 ALOGPS logP 2.51 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 8.55 Chemaxon pKa (Strongest Basic) 1.58 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 78.91 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 73.33 m3·mol-1 Chemaxon Polarizability 27.24 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8802 Blood Brain Barrier + 0.959 Caco-2 permeable - 0.5814 P-glycoprotein substrate Non-substrate 0.9096 P-glycoprotein inhibitor I Non-inhibitor 0.8833 P-glycoprotein inhibitor II Non-inhibitor 0.8925 Renal organic cation transporter Non-inhibitor 0.9372 CYP450 2C9 substrate Non-substrate 0.7933 CYP450 2D6 substrate Non-substrate 0.84 CYP450 3A4 substrate Non-substrate 0.7174 CYP450 1A2 substrate Inhibitor 0.9103 CYP450 2C9 inhibitor Inhibitor 0.5871 CYP450 2D6 inhibitor Non-inhibitor 0.875 CYP450 2C19 inhibitor Non-inhibitor 0.5961 CYP450 3A4 inhibitor Non-inhibitor 0.7369 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6472 Ames test Non AMES toxic 0.5 Carcinogenicity Non-carcinogens 0.7083 Biodegradation Not ready biodegradable 0.9958 Rat acute toxicity 2.8114 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9989 hERG inhibition (predictor II) Non-inhibitor 0.834
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-006x-7097000000-7fd6f5f2a34236b5b222 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-0009000000-f1563d821d0c270b6433 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00fr-3069000000-03009a425d6c4fa49f69 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-06xx-0119000000-9e9d452f76d14c8b95ed Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9021000000-3d38e9ddb56b849370a0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-1090000000-70393f206da486e1b991 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0041-7192000000-0783e8afc7f5751d000c Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 171.78267 predictedDeepCCS 1.0 (2019) [M+H]+ 174.14067 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.62793 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Hepatitis C virus subtype 1b
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- ATP binding
- Gene Name
- Not Available
- Uniprot ID
- Q99AU2
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 327008.345 Da
References
- 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. [Article]
Drug created at September 15, 2010 21:17 / Updated at June 12, 2020 16:52