6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE
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Identification
- Generic Name
- 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE
- DrugBank Accession Number
- DB07174
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 385.4601
Monoisotopic: 385.211389755 - Chemical Formula
- C20H27N5O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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 / Benzenoids / Imidolactams / Tertiary carboxylic acid amides / Heteroaromatic compounds / Amino acids and derivatives / Lactams / Dialkyl ethers show 7 more
- Substituents
- Alkyl aryl ether / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzomorpholine / Benzoxazinone / Carbonyl group show 19 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
- WPAPODFGOZXFLG-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H27N5O3/c1-5-13-16(17(21)24-19(22)23-13)12-7-8-15-14(11-12)25(9-6-10-27-4)18(26)20(2,3)28-15/h7-8,11H,5-6,9-10H2,1-4H3,(H4,21,22,23,24)
- IUPAC Name
- 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
- SMILES
- CCC1=C(C(N)=NC(N)=N1)C1=CC=C2OC(C)(C)C(=O)N(CCCOC)C2=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6914629
- PubChem Substance
- 99443645
- ChemSpider
- 5290509
- BindingDB
- 17982
- ChEMBL
- CHEMBL400431
- ZINC
- ZINC000014966322
- PDBe Ligand
- 5IG
- PDB Entries
- 2g1y
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 0.371 mg/mL ALOGPS logP 2.22 ALOGPS logP 1.8 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 17.25 Chemaxon pKa (Strongest Basic) 7.77 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 116.59 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 109.74 m3·mol-1 Chemaxon Polarizability 42.75 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 + 1.0 Blood Brain Barrier + 0.712 Caco-2 permeable - 0.5413 P-glycoprotein substrate Substrate 0.8616 P-glycoprotein inhibitor I Inhibitor 0.6669 P-glycoprotein inhibitor II Inhibitor 0.5344 Renal organic cation transporter Non-inhibitor 0.7939 CYP450 2C9 substrate Non-substrate 0.8435 CYP450 2D6 substrate Non-substrate 0.7971 CYP450 3A4 substrate Substrate 0.7775 CYP450 1A2 substrate Non-inhibitor 0.5519 CYP450 2C9 inhibitor Non-inhibitor 0.7559 CYP450 2D6 inhibitor Non-inhibitor 0.8227 CYP450 2C19 inhibitor Non-inhibitor 0.7999 CYP450 3A4 inhibitor Non-inhibitor 0.6128 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6397 Ames test Non AMES toxic 0.6523 Carcinogenicity Non-carcinogens 0.8667 Biodegradation Not ready biodegradable 0.9923 Rat acute toxicity 2.6864 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9824 hERG inhibition (predictor II) Inhibitor 0.7439
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f79-0009000000-eea738bbcaebe164ee76 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0ue9-0019000000-7bba0de5ec34c6bbe3e8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-bf01b8686b7fec42566c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ktg-1039000000-0e625d25b8882fa016e4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-3039000000-afb957122c5ed79edde8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01oy-3095000000-3988ad1410a1ea525e6d 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]- 193.48465 predictedDeepCCS 1.0 (2019) [M+H]+ 195.84265 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.77138 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsRenin
- 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 21:19 / Updated at June 12, 2020 16:52