NAV

VS-4718

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

Identification

Generic Name
VS-4718
DrugBank Accession Number
DB15273
Background

VS-4718 is under investigation in clinical trial NCT02215629 (Dose Escalation Study in Acute Myeloid or B-Cell Acute Lymphoblastic Leukemia).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 501.51
Monoisotopic: 501.198774206
Chemical Formula
C25H26F3N5O3
Synonyms
Not Available
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
L2BD0MW4OL
CAS number
1061353-68-1
InChI Key
IGUBBWJDMLCRIK-UHFFFAOYSA-N
InChI
InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32)
IUPAC Name
2-[(2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}-5-(trifluoromethyl)pyridin-4-yl)amino]-N-methylbenzamide
SMILES
CNC(=O)C1=CC=CC=C1NC1=CC(NC2=C(OC)C=C(C=C2)N2CCOCC2)=NC=C1C(F)(F)F

References

General References
Not Available
ChemSpider
30841484
BindingDB
50440659
ChEMBL
CHEMBL3040440
ZINC
ZINC000043207772

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
1TerminatedTreatmentMetastatic Cancer / Non-Hematologic Malignancy1
1TerminatedTreatmentPancreatic Cancer1
1WithdrawnTreatmentRelapsed or Refractory Acute Myeloid Leukemia (AML) / Relapsed or Refractory B Cell Acute Lymphoblastic Leukemia1

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 Solubility0.0119 mg/mLALOGPS
logP4.55ALOGPS
logP5.21Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)14.93Chemaxon
pKa (Strongest Basic)7.57Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area87.75 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity131.1 m3·mol-1Chemaxon
Polarizability50.39 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-0uk9-0000490000-de4dd303836b44aaee00
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-0000960000-e9ac2532b5b99ea3920b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0000910000-ebd5579e634d870fd516
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-0000920000-a0f1326c239e1a298326
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0001900000-f6bd90f0a928563baf64
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1005900000-7b3e603b5570a1d02dcd
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 15:06 / Updated at June 12, 2020 16:53