NAV

PT-2385

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

Identification

Generic Name
PT-2385
DrugBank Accession Number
DB16055
Background

PT-2385 is under investigation in clinical trial NCT03108066 (PT2385 for the Treatment of Von Hippel-lindau Disease-associated Clear Cell Renal Cell Carcinoma).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 383.34
Monoisotopic: 383.043913533
Chemical Formula
C17H12F3NO4S
Synonyms
Not Available
External IDs
  • PT-2385
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
6O16716DXP
CAS number
1672665-49-4
InChI Key
ONBSHRSJOPSEGS-INIZCTEOSA-N
InChI
InChI=1S/C17H12F3NO4S/c1-26(23,24)14-3-2-13(12-7-17(19,20)16(22)15(12)14)25-11-5-9(8-21)4-10(18)6-11/h2-6,16,22H,7H2,1H3/t16-/m0/s1
IUPAC Name
3-{[(1S)-2,2-difluoro-1-hydroxy-7-methanesulfonyl-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile
SMILES
CS(=O)(=O)C1=C2[C@H](O)C(F)(F)CC2=C(OC2=CC(=CC(F)=C2)C#N)C=C1

References

General References
Not Available
ChemSpider
35308226
ChEMBL
CHEMBL4173075
ZINC
ZINC000230453533
PDBe Ligand
79A
PDB Entries
5tbm / 6e3s

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentClear Cell Renal Cell Carcinoma / VHL / VHL Gene Inactivation / VHL Gene Mutation / VHL Syndrome / Von Hippel / Von Hippel's Disease / Von Hippel-Lindau Disease / Von Hippel-Lindau Syndrome, Modifiers of1
2CompletedTreatmentRecurrent Glioblastoma1
1Active Not RecruitingTreatmentClear Cell Renal Cell Carcinoma / Renal Cancer / Renal Cell Carcinoma (RCC)1
1CompletedTreatmentHealthy Volunteers (HV)1
1RecruitingDiagnosticClear Cell Renal Cell Carcinoma / Renal Cell Carcinoma (RCC)1

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 Solubility0.0239 mg/mLALOGPS
logP2.72ALOGPS
logP2.12Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)11.49Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area87.39 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity86.81 m3·mol-1Chemaxon
Polarizability33.39 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/MSsplash10-001i-0009000000-9edfa82af43faa1ccc35
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-0019000000-43df69d8a3c86c914de2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0019000000-0eb8cfc0c63de6efd786
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fsi-1009000000-407db798b1fa1bb515cc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00yr-0139000000-1ef8dd8f4dbf179c4d2d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fa9-8059000000-8bfb3e05609b0dd9eb98
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 15, 2020 18:03 / Updated at December 20, 2020 03:35