NAV

4,4'-DIPYRIDYL DISULFIDE

Identification

Generic Name
4,4'-DIPYRIDYL DISULFIDE
DrugBank Accession Number
DB07623
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 220.314
Monoisotopic: 220.012889646
Chemical Formula
C10H8N2S2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCytochrome P450 2A6Not AvailableHumans
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.
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
PubChem Compound
75846
PubChem Substance
99444094
ChemSpider
68355
ChEBI
41814
ChEMBL
CHEMBL1232076
ZINC
ZINC000000520134
PDBe Ligand
D4G
PDB Entries
2fdy

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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-MSsplash10-00di-9380000000-62e6c068e525d3267412
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-0970000000-3287baf41e3331c0f833
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-2590000000-af949dc9d17a69028c0e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-0980000000-1c2b1f97a3407143cd6d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1390000000-a6fb56ea661de826d931
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6x-6900000000-10b7f9da358ca54a9ef4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ko-1900000000-72cde2784fe41c4c277c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-155.1093512
predicted
DarkChem Lite v0.1.0
[M-H]-138.55673
predicted
DeepCCS 1.0 (2019)
[M+H]+156.4330512
predicted
DarkChem Lite v0.1.0
[M+H]+140.95229
predicted
DeepCCS 1.0 (2019)
[M+Na]+155.9824512
predicted
DarkChem Lite v0.1.0
[M+Na]+147.65846
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Cytochrome P450 2A6
Kind
Protein
Organism
Humans
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. [Article]

Drug created at September 15, 2010 21:24 / Updated at June 12, 2020 16:52