N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-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-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE
- DrugBank Accession Number
- DB07059
- 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-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE (DB07059)
- Weight
- Average: 398.4588
Monoisotopic: 398.206638728 - Chemical Formula
- C20H26N6O3
- 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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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. 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 benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzoxazines
- Sub Class
- Benzoxazinones
- Direct Parent
- Benzoxazinones
- Alternative Parents
- Benzomorpholines / Alkyl aryl ethers / Aminopyrimidines and derivatives / Imidolactams / Benzenoids / Tertiary carboxylic acid amides / Acetamides / Heteroaromatic compounds / Secondary carboxylic acid amides / Amino acids and derivatives show 8 more
- Substituents
- Acetamide / Alkyl aryl ether / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzomorpholine / Benzoxazinone show 20 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
- GBXSOZDYCSBLQX-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H26N6O3/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-benzoxazin-4-yl]ethyl}acetamide
- SMILES
- CCC1=NC(N)=NC(N)=C1C1=CC2=C(OC(C)(C)C(=O)N2CCNC(C)=O)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6914627
- PubChem Substance
- 99443530
- ChemSpider
- 5290507
- BindingDB
- 17983
- ChEMBL
- CHEMBL240355
- ZINC
- ZINC000014966323
- PDBe Ligand
- 3IG
- PDB Entries
- 2g1r
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 0.232 mg/mL ALOGPS logP 1.35 ALOGPS logP 0.81 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 15.18 Chemaxon pKa (Strongest Basic) 7.77 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 136.46 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 111.22 m3·mol-1 Chemaxon Polarizability 43.3 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 + 0.5117 Caco-2 permeable - 0.6141 P-glycoprotein substrate Substrate 0.8839 P-glycoprotein inhibitor I Inhibitor 0.5943 P-glycoprotein inhibitor II Non-inhibitor 0.5089 Renal organic cation transporter Non-inhibitor 0.8883 CYP450 2C9 substrate Non-substrate 0.8466 CYP450 2D6 substrate Non-substrate 0.7851 CYP450 3A4 substrate Substrate 0.6552 CYP450 1A2 substrate Non-inhibitor 0.6432 CYP450 2C9 inhibitor Non-inhibitor 0.7752 CYP450 2D6 inhibitor Non-inhibitor 0.789 CYP450 2C19 inhibitor Non-inhibitor 0.6956 CYP450 3A4 inhibitor Non-inhibitor 0.5419 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5 Ames test Non AMES toxic 0.6207 Carcinogenicity Non-carcinogens 0.7794 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6628 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.988 hERG inhibition (predictor II) Inhibitor 0.7243
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 21:18 / Updated at June 12, 2020 16:52