Identification
- Generic Name
- S-Isopropyl-Isothiourea
- DrugBank Accession Number
- DB04018
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for S-Isopropyl-Isothiourea (DB04018)
- Weight
- Average: 118.201
Monoisotopic: 118.05646902 - Chemical Formula
- C4H10N2S
- 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 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 isothioureas. These are organic compounds containing the isothiourea group, with the general structure R1SC(=NR2)N(R3)R4 (R1,R2,R3,R4=H, alkyl, aryl).
- Kingdom
- Organic compounds
- Super Class
- Organosulfur compounds
- Class
- Isothioureas
- Sub Class
- Not Available
- Direct Parent
- Isothioureas
- Alternative Parents
- Sulfenyl compounds / Carboximidamides / Organopnictogen compounds / Imines / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Carboximidamide / Hydrocarbon derivative / Imine / Isothiourea / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Sulfenyl compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- XSSNABKEYXKKMK-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H10N2S/c1-3(2)7-4(5)6/h3H,1-2H3,(H3,5,6)
- IUPAC Name
- (propan-2-ylsulfanyl)methanimidamide
- SMILES
- CC(C)SC(N)=N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445319
- PubChem Substance
- 46505190
- ChemSpider
- 392993
- BindingDB
- 50271827
- ChEMBL
- CHEMBL483091
- ZINC
- ZINC000003806248
- PDBe Ligand
- IPU
- PDB Entries
- 1ed4
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 3.18 mg/mL ALOGPS logP 0.62 ALOGPS logP 0.98 Chemaxon logS -1.6 ALOGPS pKa (Strongest Basic) 10.56 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 49.87 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 44.25 m3·mol-1 Chemaxon Polarizability 12.85 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 + 0.8295 Blood Brain Barrier + 0.7717 Caco-2 permeable - 0.7293 P-glycoprotein substrate Non-substrate 0.7734 P-glycoprotein inhibitor I Non-inhibitor 0.9449 P-glycoprotein inhibitor II Non-inhibitor 0.9704 Renal organic cation transporter Non-inhibitor 0.8729 CYP450 2C9 substrate Non-substrate 0.7795 CYP450 2D6 substrate Non-substrate 0.7508 CYP450 3A4 substrate Non-substrate 0.783 CYP450 1A2 substrate Non-inhibitor 0.9046 CYP450 2C9 inhibitor Non-inhibitor 0.9071 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Non-inhibitor 0.9026 CYP450 3A4 inhibitor Non-inhibitor 0.9039 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9045 Ames test Non AMES toxic 0.8961 Carcinogenicity Non-carcinogens 0.6876 Biodegradation Not ready biodegradable 0.8817 Rat acute toxicity 2.6358 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9921 hERG inhibition (predictor II) Non-inhibitor 0.9559
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available 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
- 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
- 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52