NAV

NS-3728

Identification

Generic Name
NS-3728
DrugBank Accession Number
DB05835
Background

NS3728 is an orally active chloride channel blocker for the treatment of cancer.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 495.183
Monoisotopic: 493.992541
Chemical Formula
C16H9BrF6N6O
Synonyms
  • Endovion
  • N-[4-bromo-2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-N'-[3,5-bis(trifluoromethyl)phenyl]urea
External IDs
  • NS 3728
  • NS-3728
  • NS3728
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Pharmacology

Indication

Investigated for use/treatment in anemia (sickle cell) and cancer/tumors (unspecified).

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action

NS-3728 (Endovion) blocks a certain subtype of chloride ion channels important for cell division, cell migration and the formation of new blood vessels (angiogenesis).

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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Tetrazoles
Direct Parent
Phenyltetrazoles and derivatives
Alternative Parents
Trifluoromethylbenzenes / N-phenylureas / Bromobenzenes / Aryl bromides / Heteroaromatic compounds / Ureas / Azacyclic compounds / Organonitrogen compounds / Organofluorides / Organobromides
show 4 more
Substituents
Alkyl fluoride / Alkyl halide / Aromatic heteromonocyclic compound / Aryl bromide / Aryl halide / Azacycle / Benzenoid / Bromobenzene / Carbonyl group / Halobenzene
show 15 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
9H4XH6M8MU
CAS number
265646-85-3
InChI Key
OQRAKHDEGGGWQO-UHFFFAOYSA-N
InChI
InChI=1S/C16H9BrF6N6O/c17-9-1-2-11(13-26-28-29-27-13)12(6-9)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)
IUPAC Name
1-[3,5-bis(trifluoromethyl)phenyl]-3-[5-bromo-2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]urea
SMILES
FC(F)(F)C1=CC(=CC(NC(=O)NC2=C(C=CC(Br)=C2)C2=NNN=N2)=C1)C(F)(F)F

References

General References
Not Available
PubChem Compound
71587684
PubChem Substance
347827747
ChemSpider
32698702

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 Solubility0.0136 mg/mLALOGPS
logP3.9ALOGPS
logP5.82Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)8.22Chemaxon
pKa (Strongest Basic)-1.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area95.59 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity112.99 m3·mol-1Chemaxon
Polarizability35.2 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-000i-0390000000-5f6d8941020d8513c4c3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0020900000-0870d171e98c2149efb3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-dc32d6d52b2b4a329ea6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0010900000-66f39846a6de1de5c22c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0190000000-700f29754804f7ca09ad
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q0-0490300000-5140da3e650dab133863
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1190000000-47eed37629bd143c6de1
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]-185.94308
predicted
DeepCCS 1.0 (2019)
[M+H]+188.3011
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.8758
predicted
DeepCCS 1.0 (2019)

Drug created at November 18, 2007 18:28 / Updated at April 30, 2023 10:33