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Identification
NameK201
Accession NumberDB02929  (EXPT01958)
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: 424.599
Monoisotopic: 424.218448968
Chemical FormulaC25H32N2O2S
InChI KeyKCWGETCFOVJEPI-UHFFFAOYSA-N
InChI
InChI=1S/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3
IUPAC Name
3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepin-4-yl)propan-1-one
SMILES
COC1=CC2=C(SCCN(C2)C(=O)CCN2CCC(CC3=CC=CC=C3)CC2)C=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 4-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 4-position of a piperidine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassBenzylpiperidines
Direct Parent4-benzylpiperidines
Alternative Parents
Substituents
  • 4-benzylpiperidine
  • Beta amino acid or derivatives
  • Benzothiazepine
  • Anisole
  • Aralkylamine
  • Alkylarylthioether
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Tertiary carboxylic acid amide
  • Tertiary aliphatic amine
  • Tertiary amine
  • Carboxamide group
  • Azacycle
  • Thioether
  • Ether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
PropertyValueProbability
Human Intestinal Absorption+0.9892
Blood Brain Barrier+0.9954
Caco-2 permeable+0.5511
P-glycoprotein substrateSubstrate0.714
P-glycoprotein inhibitor IInhibitor0.8919
P-glycoprotein inhibitor IIInhibitor0.8388
Renal organic cation transporterInhibitor0.7389
CYP450 2C9 substrateNon-substrate0.6769
CYP450 2D6 substrateSubstrate0.5254
CYP450 3A4 substrateSubstrate0.7071
CYP450 1A2 substrateNon-inhibitor0.7327
CYP450 2C9 substrateNon-inhibitor0.7803
CYP450 2D6 substrateInhibitor0.6535
CYP450 2C19 substrateNon-inhibitor0.535
CYP450 3A4 substrateNon-inhibitor0.6927
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6415
Ames testNon AMES toxic0.699
CarcinogenicityNon-carcinogens0.9543
BiodegradationNot ready biodegradable0.9656
Rat acute toxicity2.6007 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9342
hERG inhibition (predictor II)Inhibitor0.839
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00037 mg/mLALOGPS
logP4.05ALOGPS
logP4.03ChemAxon
logS-6.1ALOGPS
pKa (Strongest Basic)9.44ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area32.78 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity125.84 m3·mol-1ChemAxon
Polarizability49.34 Å3ChemAxon
Number of Rings4ChemAxon
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 Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Annexin A5

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Annexin A5 P08758 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 June 13, 2005 07:24 / Updated on September 16, 2013 17:19