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Di-2-pyridylketone 4-cyclohexyl-4-methyl-3-thiosemicarbazone

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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Identification

Generic Name
Di-2-pyridylketone 4-cyclohexyl-4-methyl-3-thiosemicarbazone
DrugBank Accession Number
DB15235
Background

Di-2-pyridylketone 4-cyclohexyl-4-methyl-3-thiosemicarbazone is under investigation in clinical trial NCT02688101 (Dose-finding and Pharmacokinetic Study of DpC, Administered Orally to Patients With Advanced Solid Tumors).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 353.49
Monoisotopic: 353.167416935
Chemical Formula
C19H23N5S
Synonyms
  • DP4CYCH4MT
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
6068Z4Y7QI
CAS number
1382469-39-7
InChI Key
GNLZNQJBZNOUBM-UHFFFAOYSA-N
InChI
InChI=1S/C19H23N5S/c1-24(15-9-3-2-4-10-15)19(25)23-22-18(16-11-5-7-13-20-16)17-12-6-8-14-21-17/h5-8,11-15H,2-4,9-10H2,1H3,(H,23,25)
IUPAC Name
1-{[bis(pyridin-2-yl)methylidene]amino}-3-cyclohexyl-3-methylthiourea
SMILES
CN(C1CCCCC1)C(=S)NN=C(C1=CC=CC=N1)C1=NC=CC=C1

References

General References
Not Available
ChemSpider
28644813
ChEMBL
CHEMBL2203744
ZINC
ZINC000072317804

Clinical Trials

Clinical Trials
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1CompletedTreatmentNeoplasm1somestatusstop reasonjust information to hide

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00569 mg/mLALOGPS
logP3.78ALOGPS
logP4Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)11.65Chemaxon
pKa (Strongest Basic)2.38Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area53.41 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity103.97 m3·mol-1Chemaxon
Polarizability39.31 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-3de6888cb2194639c2bc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-1903000000-2c1ecf834245a5b42ea1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxs-2903000000-4da94a454fcc2befbded
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uk9-1619000000-10957515865aa5e59cc3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0hji-7911000000-af72d8bcc7e2a48a1e8f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fr-3900000000-3c954f8b0775f818d2ba
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 15:02 / Updated at June 12, 2020 16:53