NAV

INO-4995

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

Identification

Generic Name
INO-4995
DrugBank Accession Number
DB17834
Background

INO-4995 is an inositol tetrakisphosphate analog being investigated for Cystic Fibrosis.1

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 1371.098
Monoisotopic: 1370.390012461
Chemical Formula
C50H86O35P4
Synonyms
  • 2-O-butyryl-1-O-octyl-myo-Inositol 3,4,5,6-tetrakisphosphate octakis(propionoxymethyl)ester
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
3LM5SX2N4X
CAS number
868171-91-9
InChI Key
SVJGGWZOTSJMCQ-RMTIMQEASA-N
InChI
InChI=1S/C50H86O35P4/c1-11-21-22-23-24-25-27-64-45-46(81-44(59)26-12-2)48(83-87(61,75-30-67-38(53)15-5)76-31-68-39(54)16-6)50(85-89(63,79-34-71-42(57)19-9)80-35-72-43(58)20-10)49(84-88(62,77-32-69-40(55)17-7)78-33-70-41(56)18-8)47(45)82-86(60,73-28-65-36(51)13-3)74-29-66-37(52)14-4/h45-50H,11-35H2,1-10H3/t45-,46+,47+,48+,49-,50-/m1/s1
IUPAC Name
(1S,2S,3R,4R,5S,6R)-2,3,4,5-tetrakis({bis[(propanoyloxy)methoxy]phosphoryl}oxy)-6-(octyloxy)cyclohexyl butanoate
SMILES
CCCCCCCCO[C@@H]1[C@H](OC(=O)CCC)[C@H](OP(=O)(OCOC(=O)CC)OCOC(=O)CC)[C@@H](OP(=O)(OCOC(=O)CC)OCOC(=O)CC)[C@H](OP(=O)(OCOC(=O)CC)OCOC(=O)CC)[C@H]1OP(=O)(OCOC(=O)CC)OCOC(=O)CC

References

General References
  1. Traynor-Kaplan AE, Moody M, Nur M, Gabriel S, Majerus PW, Drumm ML, Langton-Webster B: INO-4995 therapeutic efficacy is enhanced with repeat dosing in cystic fibrosis knockout mice and human epithelia. Am J Respir Cell Mol Biol. 2010 Jan;42(1):105-12. doi: 10.1165/rcmb.2008-0380OC. Epub 2009 Apr 3. [Article]
ChemSpider
8324312

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
logP8.57Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count14Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area424.97 Å2Chemaxon
Rotatable Bond Count60Chemaxon
Refractivity289.57 m3·mol-1Chemaxon
Polarizability131.06 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 31, 2023 14:14 / Updated at June 02, 2023 02:07