Identification
NameK201
Accession NumberDB02929  (EXPT01958)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs JTV519 FREE BASE / K 201 FREE BASE / K-201 FREE BASE
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIIEBY0ENK2GQ
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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Annexin A5ProteinunknownNot AvailableHumanP08758 details
Related Articles
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2CompletedNot AvailableModerate, refractory Atopic dermatitis1
2CompletedTreatmentNonvalvular Atrial Fibrillation1
2TerminatedPreventionNonvalvular Atrial Fibrillation1
2TerminatedTreatmentNonvalvular Atrial Fibrillation1
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
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 inhibitorNon-inhibitor0.7803
CYP450 2D6 inhibitorInhibitor0.6535
CYP450 2C19 inhibitorNon-inhibitor0.535
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as 4-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 4-position of a piperidine.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassPiperidines
Direct Parent4-benzylpiperidines
Alternative ParentsBeta amino acids and derivatives / Benzothiazepines / Anisoles / Aralkylamines / Alkylarylthioethers / Alkyl aryl ethers / Benzene and substituted derivatives / Tertiary carboxylic acid amides / Trialkylamines / Azacyclic compounds
Substituents4-benzylpiperidine / Benzothiazepine / Beta amino acid or derivatives / Anisole / Aryl thioether / Alkyl aryl ether / Alkylarylthioether / Aralkylamine / Monocyclic benzene moiety / Benzenoid
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptorspiperidines, benzothiazepine (CHEBI:43679 )

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Phospholipid binding
Specific Function:
This protein is an anticoagulant protein that acts as an indirect inhibitor of the thromboplastin-specific complex, which is involved in the blood coagulation cascade.
Gene Name:
ANXA5
Uniprot ID:
P08758
Uniprot Name:
Annexin A5
Molecular Weight:
35936.375 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 June 13, 2005 07:24 / Updated on June 24, 2017 13:20