S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea
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Identification
- Generic Name
- S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea
- DrugBank Accession Number
- DB03910
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 282.428
Monoisotopic: 282.097287976 - Chemical Formula
- C12H18N4S2
- 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
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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.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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Not Available
- Direct Parent
- Benzene and substituted derivatives
- Alternative Parents
- Isothioureas / Sulfenyl compounds / Carboximidamides / Organopnictogen compounds / Imines / Hydrocarbon derivatives
- Substituents
- Aromatic homomonocyclic compound / Carboximidamide / Hydrocarbon derivative / Imine / Isothiourea / Monocyclic benzene moiety / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Organosulfur compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YEUSLPIIQGZHQB-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H18N4S2/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16)
- IUPAC Name
- [(2-{3-[2-(carbamimidoylsulfanyl)ethyl]phenyl}ethyl)sulfanyl]methanimidamide
- SMILES
- NC(=N)SCCC1=CC(CCSC(N)=N)=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1331
- PubChem Substance
- 46506476
- ChemSpider
- 1291
- BindingDB
- 50240717
- ChEMBL
- CHEMBL107201
- ZINC
- ZINC000003806239
- PDBe Ligand
- 3BT
- PDB Entries
- 1d1y
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 0.0207 mg/mL ALOGPS logP 1.31 ALOGPS logP 2.67 Chemaxon logS -4.1 ALOGPS pKa (Strongest Basic) 10.89 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 99.74 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 102.73 m3·mol-1 Chemaxon Polarizability 30.85 Å3 Chemaxon Number of Rings 1 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 + 0.6875 Blood Brain Barrier + 0.8743 Caco-2 permeable - 0.5692 P-glycoprotein substrate Non-substrate 0.6946 P-glycoprotein inhibitor I Non-inhibitor 0.9612 P-glycoprotein inhibitor II Non-inhibitor 0.933 Renal organic cation transporter Inhibitor 0.5399 CYP450 2C9 substrate Non-substrate 0.7927 CYP450 2D6 substrate Non-substrate 0.5694 CYP450 3A4 substrate Non-substrate 0.8487 CYP450 1A2 substrate Non-inhibitor 0.9045 CYP450 2C9 inhibitor Non-inhibitor 0.907 CYP450 2D6 inhibitor Non-inhibitor 0.702 CYP450 2C19 inhibitor Non-inhibitor 0.9025 CYP450 3A4 inhibitor Non-inhibitor 0.864 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6869 Ames test Non AMES toxic 0.7961 Carcinogenicity Non-carcinogens 0.9306 Biodegradation Not ready biodegradable 0.9185 Rat acute toxicity 2.9846 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.907 hERG inhibition (predictor II) Non-inhibitor 0.9146
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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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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52