(3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine
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Identification
- Generic Name
- (3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine
- DrugBank Accession Number
- DB07001
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 210.296
Monoisotopic: 210.08268377 - Chemical Formula
- C10H14N2OS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNitric oxide synthase, endothelial 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 alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Ethers
- Direct Parent
- Alkyl aryl ethers
- Alternative Parents
- Imidolactams / Thiophenes / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Alkyl aryl ether / Amidine / Aromatic heteropolycyclic compound / Azacycle / Carboximidamide / Carboxylic acid amidine / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Organic 1,3-dipolar compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JIIBOYBTIWHZFJ-ZETCQYMHSA-N
- InChI
- InChI=1S/C10H14N2OS/c1-2-3-7-6-13-8-4-5-14-9(8)10(11)12-7/h4-5,7H,2-3,6H2,1H3,(H2,11,12)/t7-/m0/s1
- IUPAC Name
- (3S)-3-propyl-2H,3H-thieno[2,3-f][1,4]oxazepin-5-amine
- SMILES
- CCC[C@H]1COC2=C(SC=C2)C(N)=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24941263
- PubChem Substance
- 99443472
- ChemSpider
- 25057628
- BindingDB
- 50392587
- ChEMBL
- CHEMBL1230023
- ZINC
- ZINC000039187988
- PDBe Ligand
- 327
- PDB Entries
- 3eah
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 0.119 mg/mL ALOGPS logP 2.06 ALOGPS logP 2.08 Chemaxon logS -3.2 ALOGPS pKa (Strongest Basic) 6.47 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 47.61 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 57.14 m3·mol-1 Chemaxon Polarizability 22.81 Å3 Chemaxon Number of Rings 2 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 + 0.9897 Blood Brain Barrier + 0.9664 Caco-2 permeable - 0.6177 P-glycoprotein substrate Substrate 0.7458 P-glycoprotein inhibitor I Non-inhibitor 0.8945 P-glycoprotein inhibitor II Non-inhibitor 0.5937 Renal organic cation transporter Non-inhibitor 0.7002 CYP450 2C9 substrate Non-substrate 0.6207 CYP450 2D6 substrate Non-substrate 0.7261 CYP450 3A4 substrate Non-substrate 0.6057 CYP450 1A2 substrate Inhibitor 0.5632 CYP450 2C9 inhibitor Non-inhibitor 0.6821 CYP450 2D6 inhibitor Non-inhibitor 0.5763 CYP450 2C19 inhibitor Non-inhibitor 0.5214 CYP450 3A4 inhibitor Non-inhibitor 0.7053 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5417 Ames test Non AMES toxic 0.6232 Carcinogenicity Non-carcinogens 0.8988 Biodegradation Not ready biodegradable 0.9062 Rat acute toxicity 2.5834 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9565 hERG inhibition (predictor II) Non-inhibitor 0.7126
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-9610000000-d8f2f3830e61399fccf3 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-09102fab400974dc9c23 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-3190000000-dfe56c757a6d66410916 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0290000000-f4fbddf69700e2caee9d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a5d-9520000000-10e417e6ce3e4b0ce97c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0007-9700000000-b83e23a946844d288475 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-8900000000-2a7a96767706651f183a 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]- 143.9057 predictedDeepCCS 1.0 (2019) [M+H]+ 146.23909 predictedDeepCCS 1.0 (2019) [M+Na]+ 152.51457 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsNitric oxide synthase, endothelial
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tetrahydrobiopterin binding
- Specific Function
- Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway. NO mediates vascular endothelial growth factor (VEGF)-induce...
- Gene Name
- NOS3
- Uniprot ID
- P29474
- Uniprot Name
- Nitric oxide synthase, endothelial
- Molecular Weight
- 133287.62 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