{(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide

Identification

Name
{(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide
Accession Number
DB08620
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
DSV3A944A4
CAS number
Not Available
Weight
Average: 252.723
Monoisotopic: 252.023644705
Chemical Formula
C10H9ClN4S
InChI Key
HOKKPVIRMVDYPB-UVTDQMKNSA-N
InChI
InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-
IUPAC Name
{[(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]amino}formonitrile
SMILES
ClC1=NC=C(CN2CCS\C2=N/C#N)C=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCHRNA7-FAM7A fusion proteinNot 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

Synthesis Reference
Not Available
General References
Not Available
External Links
KEGG Compound
C18512
PubChem Compound
115224
PubChem Substance
99445091
ChemSpider
103099
BindingDB
50251868
ChEBI
39176
ChEMBL
CHEMBL451432
HET
TH4
ATC Codes
Not Available
AHFS Codes
Not Available
PDB Entries
3c84 / 3wtj / 3wtk
FDA label
Not Available
MSDS
Not Available

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 Solubility0.458 mg/mLALOGPS
logP1.91ALOGPS
logP2.06ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)1.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.28 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity67.05 m3·mol-1ChemAxon
Polarizability24.48 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8355
Blood Brain Barrier+0.8358
Caco-2 permeable+0.5388
P-glycoprotein substrateNon-substrate0.6565
P-glycoprotein inhibitor INon-inhibitor0.6231
P-glycoprotein inhibitor IIInhibitor0.7706
Renal organic cation transporterInhibitor0.808
CYP450 2C9 substrateNon-substrate0.7964
CYP450 2D6 substrateNon-substrate0.7781
CYP450 3A4 substrateNon-substrate0.6078
CYP450 1A2 substrateInhibitor0.8365
CYP450 2C9 inhibitorInhibitor0.5
CYP450 2D6 inhibitorNon-inhibitor0.5613
CYP450 2C19 inhibitorInhibitor0.7516
CYP450 3A4 inhibitorNon-inhibitor0.6929
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8889
Ames testNon AMES toxic0.5768
CarcinogenicityNon-carcinogens0.9462
BiodegradationNot ready biodegradable0.9973
Rat acute toxicity2.7239 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.6535
hERG inhibition (predictor II)Non-inhibitor0.645
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 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 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Halopyridines
Direct Parent
2-halopyridines
Alternative Parents
Aryl chlorides / Thiazolidines / Heteroaromatic compounds / Isothioureas / Propargyl-type 1,3-dipolar organic compounds / Carboximidamides / Azacyclic compounds / Organopnictogen compounds / Organochlorides / Imines
show 1 more
Substituents
2-halopyridine / Aryl chloride / Aryl halide / Thiazolidine / Heteroaromatic compound / Isothiourea / Organic 1,3-dipolar compound / Propargyl-type 1,3-dipolar organic compound / Carboximidamide / Azacycle
show 8 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
thiacloprid (CHEBI:39176) / Neonicotinoid insecticides (C18512)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Extracellular ligand-gated ion channel activity
Specific Function
Not Available
Gene Name
CHRFAM7A
Uniprot ID
Q494W8
Uniprot Name
CHRNA7-FAM7A fusion protein
Molecular Weight
46217.335 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 15:33 / Updated on October 02, 2017 06:08