4,4'-DIPYRIDYL DISULFIDE
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Overview
- DrugBank ID
- DB07623
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- 4,4'-DIPYRIDYL DISULFIDE
- DrugBank Accession Number
- DB07623
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 220.314
Monoisotopic: 220.012889646 - Chemical Formula
- C10H8N2S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCytochrome P450 2A6 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Not Available
- Direct Parent
- Pyridines and derivatives
- Alternative Parents
- Heteroaromatic compounds / Organic disulfides / Sulfenyl compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Organic disulfide / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Organosulfur compound / Pyridine
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- organic disulfide, pyridines (CHEBI:41814) / a small molecule (CPD-9046)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- EI4LXL5JH8
- CAS number
- Not Available
- InChI Key
- UHBAPGWWRFVTFS-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H8N2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H
- IUPAC Name
- 4-(pyridin-4-yldisulfanyl)pyridine
- SMILES
- S(SC1=CC=NC=C1)C1=CC=NC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 75846
- PubChem Substance
- 99444094
- ChemSpider
- 68355
- ChEBI
- 41814
- ChEMBL
- CHEMBL1232076
- ZINC
- ZINC000000520134
- PDBe Ligand
- D4G
- PDB Entries
- 2fdy
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 0.192 mg/mL ALOGPS logP 2.16 ALOGPS logP 2.14 Chemaxon logS -3.1 ALOGPS pKa (Strongest Basic) 4.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 25.78 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 58.15 m3·mol-1 Chemaxon Polarizability 21.46 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9628 Blood Brain Barrier + 0.9902 Caco-2 permeable + 0.6453 P-glycoprotein substrate Non-substrate 0.7926 P-glycoprotein inhibitor I Non-inhibitor 0.9056 P-glycoprotein inhibitor II Non-inhibitor 0.9945 Renal organic cation transporter Non-inhibitor 0.7556 CYP450 2C9 substrate Non-substrate 0.8339 CYP450 2D6 substrate Non-substrate 0.841 CYP450 3A4 substrate Non-substrate 0.8123 CYP450 1A2 substrate Inhibitor 0.9029 CYP450 2C9 inhibitor Inhibitor 0.8879 CYP450 2D6 inhibitor Non-inhibitor 0.5599 CYP450 2C19 inhibitor Inhibitor 0.8765 CYP450 3A4 inhibitor Inhibitor 0.7789 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9265 Ames test Non AMES toxic 0.6182 Carcinogenicity Non-carcinogens 0.8575 Biodegradation Not ready biodegradable 0.9636 Rat acute toxicity 2.1794 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9744 hERG inhibition (predictor II) Non-inhibitor 0.8964
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-9380000000-62e6c068e525d3267412 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-0970000000-3287baf41e3331c0f833 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-2590000000-af949dc9d17a69028c0e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-0980000000-1c2b1f97a3407143cd6d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-1390000000-a6fb56ea661de826d931 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6x-6900000000-10b7f9da358ca54a9ef4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00ko-1900000000-72cde2784fe41c4c277c 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]- 155.1093512 predictedDarkChem Lite v0.1.0 [M-H]- 138.55673 predictedDeepCCS 1.0 (2019) [M+H]+ 156.4330512 predictedDarkChem Lite v0.1.0 [M+H]+ 140.95229 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.9824512 predictedDarkChem Lite v0.1.0 [M+Na]+ 147.65846 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCytochrome P450 2A6
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Exhibits a high coumarin 7-hydroxylase activity. Can act in the hydroxylation of the anti-cancer drugs cyclophosphamide and ifosphamide. Competent in the metabolic activation of aflatoxin B1. Constitutes the major nicotine C-oxidase. Acts as a 1,4-cineole 2-exo-monooxygenase. Possesses low phenacetin O-deethylation activity
- Specific Function
- arachidonic acid epoxygenase activity
- Gene Name
- CYP2A6
- Uniprot ID
- P11509
- Uniprot Name
- Cytochrome P450 2A6
- Molecular Weight
- 56517.005 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 21:24 / Updated at June 12, 2020 16:52