Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- (2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
- DrugBank Accession Number
- DB07003
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine (DB07003)
- Weight
- Average: 182.243
Monoisotopic: 182.051383642 - Chemical Formula
- C8H10N2OS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UNitric oxide synthase, inducible 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
- TUOXPJFCQDMQOX-YFKPBYRVSA-N
- InChI
- InChI=1S/C8H10N2OS/c1-5-4-10-8(9)7-6(11-5)2-3-12-7/h2-3,5H,4H2,1H3,(H2,9,10)/t5-/m0/s1
- IUPAC Name
- (2S)-2-methyl-2H,3H-thieno[2,3-f][1,4]oxazepin-5-amine
- SMILES
- [H][C@]1(C)CN=C(N)C2=C(O1)C=CS2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24894153
- PubChem Substance
- 99443474
- ChemSpider
- 24605319
- BindingDB
- 36401
- ChEMBL
- CHEMBL1221702
- ZINC
- ZINC000000026310
- PDBe Ligand
- 329
- PDB Entries
- 3ebd
Clinical Trials
- Clinical Trials
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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 0.465 mg/mL ALOGPS logP 1.2 ALOGPS logP 1.12 Chemaxon logS -2.6 ALOGPS pKa (Strongest Basic) 6.71 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 0 Chemaxon Refractivity 48.02 m3·mol-1 Chemaxon Polarizability 18.69 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 + 1.0 Blood Brain Barrier + 0.9869 Caco-2 permeable - 0.5439 P-glycoprotein substrate Non-substrate 0.559 P-glycoprotein inhibitor I Non-inhibitor 0.8957 P-glycoprotein inhibitor II Non-inhibitor 0.9144 Renal organic cation transporter Non-inhibitor 0.7932 CYP450 2C9 substrate Non-substrate 0.76 CYP450 2D6 substrate Non-substrate 0.7362 CYP450 3A4 substrate Non-substrate 0.6351 CYP450 1A2 substrate Inhibitor 0.6481 CYP450 2C9 inhibitor Non-inhibitor 0.8176 CYP450 2D6 inhibitor Non-inhibitor 0.6928 CYP450 2C19 inhibitor Non-inhibitor 0.6596 CYP450 3A4 inhibitor Non-inhibitor 0.9511 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7828 Ames test AMES toxic 0.5517 Carcinogenicity Non-carcinogens 0.8714 Biodegradation Not ready biodegradable 0.8962 Rat acute toxicity 2.6584 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9799 hERG inhibition (predictor II) Non-inhibitor 0.9002
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00lr-3900000000-2938a6f5d5895220f20f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-0ca66f5f4affb78b4108 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-5900000000-f8a9e9d348027d008be0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0560-2900000000-8c13f72d9c3f55090770 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-003u-4900000000-4825e6af74a95b2c1639 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-9aed810aa7c412c1db8d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9800000000-0e202698b24e98002901 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]- 140.04732 predictedDeepCCS 1.0 (2019) [M+H]+ 142.43556 predictedDeepCCS 1.0 (2019) [M+Na]+ 148.99141 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body (PubMed:7504305, PubMed:7531687, PubMed:7544004, PubMed:7682706). In macrophages, NO mediates tumoricidal and bactericidal actions. Also has nitrosylase activity and mediates cysteine S-nitrosylation of cytoplasmic target proteins such PTGS2/COX2 (By similarity). As component of the iNOS-S100A8/9 transnitrosylase complex involved in the selective inflammatory stimulus-dependent S-nitrosylation of GAPDH on 'Cys-247' implicated in regulation of the GAIT complex activity and probably multiple targets including ANXA5, EZR, MSN and VIM (PubMed:25417112). Involved in inflammation, enhances the synthesis of pro-inflammatory mediators such as IL6 and IL8 (PubMed:19688109)
- Specific Function
- arginine binding
- Gene Name
- NOS2
- Uniprot ID
- P35228
- Uniprot Name
- Nitric oxide synthase, inducible
- Molecular Weight
- 131116.3 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