4,4'-DIPYRIDYL DISULFIDE

Identification

Name
4,4'-DIPYRIDYL DISULFIDE
Accession Number
DB07623
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 220.314
Monoisotopic: 220.012889646
Chemical Formula
C10H8N2S2
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCytochrome P450 2A6Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
75846
PubChem Substance
99444094
ChemSpider
68355
ChEBI
41814
ChEMBL
CHEMBL1232076
HET
D4G
PDB Entries
2fdy

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.192 mg/mLALOGPS
logP2.16ALOGPS
logP2.14ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity58.15 m3·mol-1ChemAxon
Polarizability21.46 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9628
Blood Brain Barrier+0.9902
Caco-2 permeable+0.6453
P-glycoprotein substrateNon-substrate0.7926
P-glycoprotein inhibitor INon-inhibitor0.9056
P-glycoprotein inhibitor IINon-inhibitor0.9945
Renal organic cation transporterNon-inhibitor0.7556
CYP450 2C9 substrateNon-substrate0.8339
CYP450 2D6 substrateNon-substrate0.841
CYP450 3A4 substrateNon-substrate0.8123
CYP450 1A2 substrateInhibitor0.9029
CYP450 2C9 inhibitorInhibitor0.8879
CYP450 2D6 inhibitorNon-inhibitor0.5599
CYP450 2C19 inhibitorInhibitor0.8765
CYP450 3A4 inhibitorInhibitor0.7789
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9265
Ames testNon AMES toxic0.6182
CarcinogenicityNon-carcinogens0.8575
BiodegradationNot ready biodegradable0.9636
Rat acute toxicity2.1794 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9744
hERG inhibition (predictor II)Non-inhibitor0.8964
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Pyridine / Heteroaromatic compound / Organic disulfide / Azacycle / Sulfenyl compound / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organosulfur compound / Organonitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
organic disulfide, pyridines (CHEBI:41814) / a small molecule (CPD-9046)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Steroid hydroxylase activity
Specific 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. Const...
Gene Name
CYP2A6
Uniprot ID
P11509
Uniprot Name
Cytochrome P450 2A6
Molecular Weight
56501.005 Da
References
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:24 / Updated on December 01, 2017 15:53