NAV

K201 free base

Identification

Generic Name
K201 free base
DrugBank Accession Number
DB02929
Background

Not Available

Type
Small Molecule
Groups
Experimental, Investigational
Structure
3D
Similar Structures
Weight
Average: 424.599
Monoisotopic: 424.218448968
Chemical Formula
C25H32N2O2S
Synonyms
Not Available
External IDs
  • JTV-519 FREE BASE
  • JTV519 FREE BASE
  • K 201 FREE BASE
  • K-201 FREE BASE
  • K201
  • K201 free base
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAnnexin A5Not AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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 / Alkyl aryl ether / Alkylarylthioether / Amine / Amino acid or derivatives / Anisole / Aralkylamine / Aromatic heteropolycyclic compound / Aryl thioether / Azacycle
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
piperidines, benzothiazepine (CHEBI:43679)
Affected organisms
Not Available

Chemical Identifiers

UNII
EBY0ENK2GQ
CAS number
145903-06-6
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=CC=C2SCCN(CC2=C1)C(=O)CCN1CCC(CC2=CC=CC=C2)CC1

References

General References
Not Available
PubChem Compound
1715
PubChem Substance
46508628
ChemSpider
1652
ChEMBL
CHEMBL1233797
ZINC
ZINC000000600324
PDBe Ligand
K21
Wikipedia
JTV-519
PDB Entries
1hak

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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/MSsplash10-004i-0030900000-25b8cfb175e9ff36e28b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dj-0025900000-81cceeb2a664e0742955
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-1141900000-6db5a0f8148e18ce6365
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0233900000-e11868f1972b1ecbe8a2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0036-7984400000-37aa02e9d1624a4f4bc6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-6749400000-9dce518b2d0ecda92a1f
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-220.5528767
predicted
DarkChem Lite v0.1.0
[M-H]-201.45238
predicted
DeepCCS 1.0 (2019)
[M+H]+220.2410767
predicted
DarkChem Lite v0.1.0
[M+H]+203.81038
predicted
DeepCCS 1.0 (2019)
[M+Na]+219.8901767
predicted
DarkChem Lite v0.1.0
[M+Na]+210.45012
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Annexin A5
Kind
Protein
Organism
Humans
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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52