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Identification
NameK201
Accession NumberDB02929  (EXPT01958)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassBenzothiazepines
SubclassNot Available
Direct parentBenzothiazepines
Alternative parentsBeta Amino Acids and Derivatives; Anisoles; Alkyl Aryl Ethers; Piperidines; Tertiary Carboxylic Acid Amides; Tertiary Amines; Carboxylic Acids; Enolates; Polyamines; Thioethers
Substituentsphenol ether; anisole; alkyl aryl ether; piperidine; benzene; tertiary carboxylic acid amide; carboxamide group; tertiary amine; thioether; polyamine; enolate; ether; carboxylic acid derivative; carboxylic acid; amine; organonitrogen compound
Classification descriptionThis compound belongs to the benzothiazepines. These are organic compounds containing a benzene fused to a thiazepine ring (a seven-member ring with a nitrogen atom and a sulfur atom replacing two 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 + 0.9892
Blood Brain Barrier + 0.9954
Caco-2 permeable + 0.5511
P-glycoprotein substrate Substrate 0.714
P-glycoprotein inhibitor I Inhibitor 0.8919
P-glycoprotein inhibitor II Inhibitor 0.8388
Renal organic cation transporter Inhibitor 0.7389
CYP450 2C9 substrate Non-substrate 0.6769
CYP450 2D6 substrate Substrate 0.5254
CYP450 3A4 substrate Substrate 0.7071
CYP450 1A2 substrate Non-inhibitor 0.7327
CYP450 2C9 substrate Non-inhibitor 0.7803
CYP450 2D6 substrate Inhibitor 0.6535
CYP450 2C19 substrate Non-inhibitor 0.535
CYP450 3A4 substrate Non-inhibitor 0.6927
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6415
Ames test Non AMES toxic 0.699
Carcinogenicity Non-carcinogens 0.9543
Biodegradation Not ready biodegradable 0.9656
Rat acute toxicity 2.6007 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9342
hERG inhibition (predictor II) Inhibitor 0.839
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.70e-04 g/lALOGPS
logP4.05ALOGPS
logP4.03ChemAxon
logS-6.1ALOGPS
pKa (strongest basic)9.44ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count0ChemAxon
polar surface area32.78ChemAxon
rotatable bond count6ChemAxon
refractivity125.84ChemAxon
polarizability49.34ChemAxon
number of rings4ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound1715
PubChem Substance46508628
ChemSpider1652
HETK21
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