NAV

Verdinexor

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

Identification

Generic Name
Verdinexor
DrugBank Accession Number
DB12207
Background

Kpt 335 is under investigation in clinical trial NCT02431364 (Trial of Safety and Tolerability of Oral Verdinexor (Verdinexor) in Healthy Adults).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 442.325
Monoisotopic: 442.097678008
Chemical Formula
C18H12F6N6O
Synonyms
  • Verdinexor
External IDs
  • KPT-335
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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

Products

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Product Ingredients
IngredientUNIICASInChI Key
Verdinexor Hydrochloride3R2O1418751421923-73-0NPOWEDMICNPYHB-YHSAGPEESA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Triazoles
Direct Parent
Phenyl-1,2,4-triazoles
Alternative Parents
Trifluoromethylbenzenes / Pyridines and derivatives / Imidolactams / Vinylogous amides / Heteroaromatic compounds / Acrylic acids and derivatives / Carboxylic acid hydrazides / Azacyclic compounds / Organonitrogen compounds / Organofluorides
show 4 more
Substituents
Acrylic acid or derivatives / Alkyl fluoride / Alkyl halide / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid derivative / Carboxylic acid hydrazide / Heteroaromatic compound
show 14 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
85Q03215IW
CAS number
1392136-43-4
InChI Key
OPAKEJZFFCECPN-XQRVVYSFSA-N
InChI
InChI=1S/C18H12F6N6O/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-4-15(31)28-27-14-3-1-2-5-25-14/h1-10H,(H,25,27)(H,28,31)/b6-4-
IUPAC Name
(2Z)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyridin-2-yl)prop-2-enehydrazide
SMILES
FC(F)(F)C1=CC(=CC(=C1)C1=NN(\C=C/C(=O)NNC2=CC=CC=N2)C=N1)C(F)(F)F

References

General References
Not Available
PubChem Compound
71492799
PubChem Substance
347828490
ChemSpider
32698465
RxNav
2539289
ChEMBL
CHEMBL3545187
ZINC
ZINC000205957597

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1TerminatedBasic ScienceHealthy Volunteers (HV)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 Solubility0.0044 mg/mLALOGPS
logP3.7ALOGPS
logP4.31Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)11.44Chemaxon
pKa (Strongest Basic)5.59Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area84.73 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity122.16 m3·mol-1Chemaxon
Polarizability36.33 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-001l-0009500000-0105a55ce3b2d0aa05d3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-053r-0901000000-0ea92628aed2545617a1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ei-0007900000-831e10f8b1545a184d6d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-2ef2253a823f9cc14d61
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05mx-0289300000-74e075f97319249b631d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-4898000000-755bda3ab3c49175db1f
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]-187.51016
predicted
DeepCCS 1.0 (2019)
[M+H]+189.90572
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.81825
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:36 / Updated at February 21, 2021 18:53