N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE
Identification
- Generic Name
- N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE
- DrugBank Accession Number
- DB06899
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE (DB06899)
- Weight
- Average: 414.524
Monoisotopic: 414.183794796 - Chemical Formula
- C20H26N6O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism URenin 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.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 benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzothiazines
- Sub Class
- Not Available
- Direct Parent
- Benzothiazines
- Alternative Parents
- Alkylarylthioethers / Aminopyrimidines and derivatives / 1,4-thiazines / Benzenoids / Imidolactams / Tertiary carboxylic acid amides / Acetamides / Heteroaromatic compounds / Secondary carboxylic acid amides / Amino acids and derivatives show 7 more
- Substituents
- Acetamide / Alkylarylthioether / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl thioether / Azacycle / Benzenoid / Benzothiazine show 19 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- aminopyrimidine, benzothiazine (CHEBI:39665)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- RMEVNJZCKDVVND-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H26N6O2S/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)
- IUPAC Name
- N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]ethyl}acetamide
- SMILES
- CCC1=NC(N)=NC(N)=C1C1=CC=C2SC(C)(C)C(=O)N(CCNC(C)=O)C2=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6914625
- PubChem Substance
- 99443370
- ChemSpider
- 5290505
- ZINC
- ZINC000038191917
- PDBe Ligand
- 1IG
- PDB Entries
- 2g1n
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 0.0588 mg/mL ALOGPS logP 2.05 ALOGPS logP 1.29 ChemAxon logS -3.8 ALOGPS pKa (Strongest Acidic) 15.24 ChemAxon pKa (Strongest Basic) 7.77 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 6 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 127.23 Å2 ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 117.66 m3·mol-1 ChemAxon Polarizability 44.38 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 No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.8144 Caco-2 permeable - 0.6119 P-glycoprotein substrate Substrate 0.8651 P-glycoprotein inhibitor I Inhibitor 0.7053 P-glycoprotein inhibitor II Inhibitor 0.7527 Renal organic cation transporter Non-inhibitor 0.8098 CYP450 2C9 substrate Non-substrate 0.7584 CYP450 2D6 substrate Non-substrate 0.756 CYP450 3A4 substrate Substrate 0.5905 CYP450 1A2 substrate Non-inhibitor 0.6395 CYP450 2C9 inhibitor Non-inhibitor 0.5341 CYP450 2D6 inhibitor Non-inhibitor 0.7587 CYP450 2C19 inhibitor Non-inhibitor 0.5 CYP450 3A4 inhibitor Inhibitor 0.6122 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5279 Ames test Non AMES toxic 0.6197 Carcinogenicity Non-carcinogens 0.8277 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6610 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9952 hERG inhibition (predictor II) Inhibitor 0.8661
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor binding
- Specific Function
- Renin is a highly specific endopeptidase, whose only known function is to generate angiotensin I from angiotensinogen in the plasma, initiating a cascade of reactions that produce an elevation of b...
- Gene Name
- REN
- Uniprot ID
- P00797
- Uniprot Name
- Renin
- Molecular Weight
- 45057.125 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