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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
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 252.723
Monoisotopic: 252.023644705
Chemical FormulaC10H9ClN4S
InChI KeyHOKKPVIRMVDYPB-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
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Thiazolidine
  • Tertiary amine
  • Isothiourea
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Thioether
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Imine
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
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 substrateInhibitor0.5
CYP450 2D6 substrateNon-inhibitor0.5613
CYP450 2C19 substrateInhibitor0.7516
CYP450 3A4 substrateNon-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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

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

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