1-[3-({[(4-AMINO-5-FLUORO-2-METHYLQUINOLIN-3-YL)METHYL]THIO}METHYL)PHENYL]-2,2,2-TRIFLUOROETHANE-1,1-DIOL
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Identification
- Generic Name
- 1-[3-({[(4-AMINO-5-FLUORO-2-METHYLQUINOLIN-3-YL)METHYL]THIO}METHYL)PHENYL]-2,2,2-TRIFLUOROETHANE-1,1-DIOL
- DrugBank Accession Number
- DB07756
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-[3-({[(4-AMINO-5-FLUORO-2-METHYLQUINOLIN-3-YL)METHYL]THIO}METHYL)PHENYL]-2,2,2-TRIFLUOROETHANE-1,1-DIOL (DB07756)
- Weight
- Average: 426.428
Monoisotopic: 426.10251134 - Chemical Formula
- C20H18F4N2O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UAcetylcholinesterase Not Available Humans - 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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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 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Aminoquinolines and derivatives
- Direct Parent
- 4-aminoquinolines
- Alternative Parents
- Haloquinolines / Aminopyridines and derivatives / Methylpyridines / Aryl fluorides / Benzene and substituted derivatives / Heteroaromatic compounds / Fluorohydrins / Sulfenyl compounds / Azacyclic compounds / Dialkylthioethers show 6 more
- Substituents
- 4-aminoquinoline / Alkyl fluoride / Alkyl halide / Amine / Aminopyridine / Aromatic alcohol / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle show 21 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GPBGHVRNVGXPNM-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H18F4N2O2S/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-29-9-12-4-2-5-13(8-12)19(27,28)20(22,23)24/h2-8,27-28H,9-10H2,1H3,(H2,25,26)
- IUPAC Name
- 1-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)methyl]sulfanyl}methyl)phenyl]-2,2,2-trifluoroethane-1,1-diol
- SMILES
- CC1=C(CSCC2=CC(=CC=C2)C(O)(O)C(F)(F)F)C(N)=C2C(F)=CC=CC2=N1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1hbj
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 0.00422 mg/mL ALOGPS logP 3.64 ALOGPS logP 3.18 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 7.59 Chemaxon pKa (Strongest Basic) 8.42 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 79.37 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 105.05 m3·mol-1 Chemaxon Polarizability 40.08 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9897 Blood Brain Barrier + 0.865 Caco-2 permeable + 0.5146 P-glycoprotein substrate Substrate 0.558 P-glycoprotein inhibitor I Non-inhibitor 0.8453 P-glycoprotein inhibitor II Non-inhibitor 0.8634 Renal organic cation transporter Non-inhibitor 0.8053 CYP450 2C9 substrate Non-substrate 0.8336 CYP450 2D6 substrate Non-substrate 0.7637 CYP450 3A4 substrate Non-substrate 0.6603 CYP450 1A2 substrate Inhibitor 0.736 CYP450 2C9 inhibitor Non-inhibitor 0.7158 CYP450 2D6 inhibitor Non-inhibitor 0.6893 CYP450 2C19 inhibitor Non-inhibitor 0.6129 CYP450 3A4 inhibitor Non-inhibitor 0.5843 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5646 Ames test Non AMES toxic 0.6815 Carcinogenicity Non-carcinogens 0.8841 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6550 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9714 hERG inhibition (predictor II) Non-inhibitor 0.6353
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0000900000-4148cd1be90dbedb8a90 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-9101200000-3c985b2fea2044859b9e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-0000900000-e101ac26248facb441d6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-9213300000-3da45f5b855e228b7493 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-4922000000-9bd52f1432358850bddb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-009l-1910100000-374db61e4f5155c36335 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]- 191.21895 predictedDeepCCS 1.0 (2019) [M+H]+ 193.57695 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.52206 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Hydrolyzes rapidly the acetylcholine neurotransmitter released into the synaptic cleft allowing to terminate the signal transduction at the neuromuscular junction. Role in neuronal apoptosis
- Specific Function
- acetylcholine binding
- Gene Name
- ACHE
- Uniprot ID
- P22303
- Uniprot Name
- Acetylcholinesterase
- Molecular Weight
- 67795.525 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 21:25 / Updated at June 12, 2020 16:52