Identification

Name
K201
Accession Number
DB02929  (EXPT01958)
Type
Small Molecule
Groups
Experimental, Investigational
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
JTV519 FREE BASE / K 201 FREE BASE / K-201 FREE BASE
Categories
Not Available
UNII
EBY0ENK2GQ
CAS number
Not Available
Weight
Average: 424.599
Monoisotopic: 424.218448968
Chemical Formula
C25H32N2O2S
InChI Key
KCWGETCFOVJEPI-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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAnnexin A5Not AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
1715
PubChem Substance
46508628
ChemSpider
1652
ChEMBL
CHEMBL1233797
HET
K21
PDB Entries
1hak

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2CompletedNot AvailableAtopic Dermatitis (AD)1
2CompletedTreatmentNonvalvular Atrial Fibrillation1
2TerminatedPreventionNonvalvular Atrial Fibrillation1
2TerminatedTreatmentNonvalvular Atrial Fibrillation1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This 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.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Piperidines
Sub Class
Benzylpiperidines
Direct Parent
4-benzylpiperidines
Alternative Parents
Beta amino acids and derivatives / Benzothiazepines / Anisoles / Aralkylamines / Alkylarylthioethers / Alkyl aryl ethers / Benzene and substituted derivatives / Tertiary carboxylic acid amides / Trialkylamines / Azacyclic compounds
show 4 more
Substituents
4-benzylpiperidine / Benzothiazepine / Beta amino acid or derivatives / Anisole / Aryl thioether / Alkyl aryl ether / Alkylarylthioether / Aralkylamine / Monocyclic benzene moiety / Benzenoid
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
piperidines, 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 December 01, 2017 15:05