Welcome to DrugBank 4.0! If you prefer, you can still go back to version 3.0.
Identification
Name{(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide
Accession NumberDB08620
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 252.723
Monoisotopic: 252.023644705
Chemical FormulaC10H9ClN4S
InChI KeyInChIKey=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}carbonitrile
SMILES
ClC1=NC=C(CN2CCS\C2=N/C#N)C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPyridines and Derivatives
SubclassNot Available
Direct parentPyridines and Derivatives
Alternative parentsAryl Chlorides; Thiazolidines; Tertiary Amines; Nitriles; Polyamines; Organochlorides
Substituentsthiazolidine; tertiary amine; nitrile; polyamine; organochloride; amine; organohalogen; organonitrogen compound
Classification descriptionThis compound belongs to the 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.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.8355
Blood Brain Barrier + 0.8358
Caco-2 permeable + 0.5388
P-glycoprotein substrate Non-substrate 0.6565
P-glycoprotein inhibitor I Non-inhibitor 0.6231
P-glycoprotein inhibitor II Inhibitor 0.7706
Renal organic cation transporter Inhibitor 0.808
CYP450 2C9 substrate Non-substrate 0.7964
CYP450 2D6 substrate Non-substrate 0.7781
CYP450 3A4 substrate Non-substrate 0.6078
CYP450 1A2 substrate Inhibitor 0.8365
CYP450 2C9 substrate Inhibitor 0.5
CYP450 2D6 substrate Non-inhibitor 0.5613
CYP450 2C19 substrate Inhibitor 0.7516
CYP450 3A4 substrate Non-inhibitor 0.6929
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8889
Ames test Non AMES toxic 0.5768
Carcinogenicity Non-carcinogens 0.9462
Biodegradation Not ready biodegradable 0.9973
Rat acute toxicity 2.7239 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Strong inhibitor 0.6535
hERG inhibition (predictor II) Non-inhibitor 0.645
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.58e-01 g/lALOGPS
logP1.91ALOGPS
logP2.06ChemAxon
logS-2.7ALOGPS
pKa (strongest basic)1.62ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count0ChemAxon
polar surface area52.28ChemAxon
rotatable bond count2ChemAxon
refractivity67.05ChemAxon
polarizability24.48ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound115224
PubChem Substance99445091
ChemSpider103099
HETTH4
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. CHRNA7-FAM7A fusion protein

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
CHRNA7-FAM7A fusion protein Q494W8 Details

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

Comments
Drug created on September 15, 2010 15:33 / Updated on September 16, 2013 18:10