5-[1-(3,4-Dimethoxy-Benzoyl)-1,2,3,4-Tetrahydro-Quinolin-6-Yl]-6-Methyl-3,6-Dihydro-[1,3,4]Thiadiazin-2-One
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Identification
- Generic Name
- 5-[1-(3,4-Dimethoxy-Benzoyl)-1,2,3,4-Tetrahydro-Quinolin-6-Yl]-6-Methyl-3,6-Dihydro-[1,3,4]Thiadiazin-2-One
- DrugBank Accession Number
- DB03944
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 425.501
Monoisotopic: 425.140926929 - Chemical Formula
- C22H23N3O4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTroponin C, slow skeletal and cardiac muscles 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
- 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 hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Hydroquinolines
- Direct Parent
- Hydroquinolines
- Alternative Parents
- Dimethoxybenzenes / Benzamides / Phenoxy compounds / Benzoyl derivatives / Anisoles / Alkyl aryl ethers / Tertiary carboxylic acid amides / Organic carbonic acids and derivatives / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Azacycle / Benzamide / Benzenoid / Benzoic acid or derivatives / Benzoyl / Carbonic acid derivative / Carbonyl group show 18 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
- IZLRMTJLQCLMKF-CYBMUJFWSA-N
- InChI
- InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)/t13-/m1/s1
- IUPAC Name
- (6R)-5-[1-(3,4-dimethoxybenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one
- SMILES
- [H][C@]1(C)SC(=O)NN=C1C1=CC2=C(C=C1)N(CCC2)C(=O)C1=CC(OC)=C(OC)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1ih0
Clinical Trials
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 0.0197 mg/mL ALOGPS logP 3.61 ALOGPS logP 3.41 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 11.36 Chemaxon pKa (Strongest Basic) 0.62 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 80.23 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 116.87 m3·mol-1 Chemaxon Polarizability 45.89 Å3 Chemaxon Number of Rings 4 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 + 0.9727 Blood Brain Barrier + 0.8782 Caco-2 permeable - 0.5089 P-glycoprotein substrate Substrate 0.5786 P-glycoprotein inhibitor I Inhibitor 0.8086 P-glycoprotein inhibitor II Inhibitor 0.7574 Renal organic cation transporter Non-inhibitor 0.699 CYP450 2C9 substrate Non-substrate 0.8313 CYP450 2D6 substrate Non-substrate 0.7675 CYP450 3A4 substrate Substrate 0.7357 CYP450 1A2 substrate Non-inhibitor 0.6131 CYP450 2C9 inhibitor Inhibitor 0.7557 CYP450 2D6 inhibitor Non-inhibitor 0.9316 CYP450 2C19 inhibitor Non-inhibitor 0.5253 CYP450 3A4 inhibitor Inhibitor 0.5248 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.566 Ames test Non AMES toxic 0.5271 Carcinogenicity Non-carcinogens 0.7815 Biodegradation Not ready biodegradable 0.9973 Rat acute toxicity 2.4888 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9607 hERG inhibition (predictor II) Inhibitor 0.7141
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-0420900000-01dced8c4e03122e326d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-3101900000-3d490750ae15a5ea4cd7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0344900000-fa21a4ea3490e6186b25 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0r6u-9137100000-7b4bf799f8f96a431024 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-067l-1889100000-b285c8032c307d830386 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-08g3-4009000000-2708ff1d73fb62178247 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]- 209.96277 predictedDeepCCS 1.0 (2019) [M+H]+ 212.32079 predictedDeepCCS 1.0 (2019) [M+Na]+ 218.93706 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Troponin t binding
- Specific Function
- Troponin is the central regulatory protein of striated muscle contraction. Tn consists of three components: Tn-I which is the inhibitor of actomyosin ATPase, Tn-T which contains the binding site fo...
- Gene Name
- TNNC1
- Uniprot ID
- P63316
- Uniprot Name
- Troponin C, slow skeletal and cardiac muscles
- Molecular Weight
- 18402.36 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52