Se-Ethyl-Isoselenourea
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Identification
- Generic Name
- Se-Ethyl-Isoselenourea
- DrugBank Accession Number
- DB02589
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 151.07
Monoisotopic: 151.985270094 - Chemical Formula
- C3H8N2Se
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ANitric oxide synthase 3 inhibitorHumans - 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
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- 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.
Drug Interaction Integrate drug-drug
interactions in your softwareEltrombopag The bioavailability of Se-Ethyl-Isoselenourea can be decreased when combined with Eltrombopag. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as selenoethers. These are organic compounds containing a selenoether group, with the general formula RseR' ( where R, R' are not H atoms).
- Kingdom
- Organic compounds
- Super Class
- Organometallic compounds
- Class
- Organometalloid compounds
- Sub Class
- Organoselenium compounds
- Direct Parent
- Selenoethers
- Alternative Parents
- Carboximidamides / Organopnictogen compounds / Imines / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Carboximidamide / Hydrocarbon derivative / Imine / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Selenoether
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FFKYNFXDBBLWGF-UHFFFAOYSA-N
- InChI
- InChI=1S/C3H8N2Se/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)
- IUPAC Name
- (ethylselanyl)methanimidamide
- SMILES
- CC[Se]C(N)=N
References
- General References
- Not Available
- External Links
- PDB Entries
- 9nse
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 6.6 mg/mL ALOGPS logP -0.25 ALOGPS logP 0.37 Chemaxon logS -1.4 ALOGPS pKa (Strongest Basic) 9.71 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 49.87 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 45.1 m3·mol-1 Chemaxon Polarizability 10.34 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9787 Blood Brain Barrier + 0.8761 Caco-2 permeable - 0.6667 P-glycoprotein substrate Non-substrate 0.695 P-glycoprotein inhibitor I Non-inhibitor 0.9569 P-glycoprotein inhibitor II Non-inhibitor 0.8937 Renal organic cation transporter Non-inhibitor 0.7844 CYP450 2C9 substrate Non-substrate 0.8116 CYP450 2D6 substrate Non-substrate 0.6622 CYP450 3A4 substrate Non-substrate 0.8242 CYP450 1A2 substrate Non-inhibitor 0.9543 CYP450 2C9 inhibitor Non-inhibitor 0.9494 CYP450 2D6 inhibitor Non-inhibitor 0.6803 CYP450 2C19 inhibitor Non-inhibitor 0.9621 CYP450 3A4 inhibitor Non-inhibitor 0.8941 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9489 Ames test Non AMES toxic 0.8299 Carcinogenicity Non-carcinogens 0.5948 Biodegradation Not ready biodegradable 0.7977 Rat acute toxicity 2.3872 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9683 hERG inhibition (predictor II) Non-inhibitor 0.9689
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 125.735085 predictedDeepCCS 1.0 (2019) [M+H]+ 127.629234 predictedDeepCCS 1.0 (2019) [M+Na]+ 135.6039 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsNitric oxide synthase 3
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway (PubMed:1378832). NO mediates vascular endothelial growth factor (VEGF)-induced angiogenesis in coronary vessels and promotes blood clotting through the activation of platelets
- Specific Function
- actin monomer binding
- Gene Name
- NOS3
- Uniprot ID
- P29474
- Uniprot Name
- Nitric oxide synthase 3
- Molecular Weight
- 133273.59 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22