NAV

Bisphosphocin Nu-3

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

Identification

Generic Name
Bisphosphocin Nu-3
DrugBank Accession Number
DB16015
Background

Bisphosphocin Nu-3 is under investigation in clinical trial NCT02737722 (Topically Applied Bisphosphocin Nu-3 on Infected Diabetic Ulcers of Subjects With Type I or II Diabetes Mellitus).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 514.405
Monoisotopic: 514.148133854
Chemical Formula
C18H32N2O11P2
Synonyms
  • 3'-thymidylic acid, monobutyl ester, 5'-(butyl hydrogen phosphate)
  • Bisphosphocin Nu-3
  • Bisphosphocin Nu3
  • Nu-3
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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
8BK3483OW5
CAS number
403717-06-6
InChI Key
ZXQBUNYVGNOEBQ-ARFHVFGLSA-N
InChI
InChI=1S/C18H32N2O11P2/c1-4-6-8-27-32(23,24)29-12-15-14(31-33(25,26)28-9-7-5-2)10-16(30-15)20-11-13(3)17(21)19-18(20)22/h11,14-16H,4-10,12H2,1-3H3,(H,23,24)(H,25,26)(H,19,21,22)/t14-,15+,16+/m0/s1
IUPAC Name
butoxy({[(2R,3S,5R)-3-{[butoxy(hydroxy)phosphoryl]oxy}-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid
SMILES
CCCCOP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1OP(O)(=O)OCCCC)N1C=C(C)C(=O)NC1=O

References

General References
Not Available
ChemSpider
8454834
ChEMBL
CHEMBL4297360
ZINC
ZINC000038456904

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedTreatmentChronic Diabetic Foot Ulcers1
1, 2CompletedTreatmentDiabetic Foot Infection1

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 Solubility7.21 mg/mLALOGPS
logP0.29ALOGPS
logP2.04Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)1.6Chemaxon
pKa (Strongest Basic)-4.2Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area170.16 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity113.87 m3·mol-1Chemaxon
Polarizability47.93 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0000490000-1fa32db625fe2da0904a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03l0-0000950000-fc0efcc097aecb22dcbe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0000900000-95705724aa6eb08b0622
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03kc-5000950000-9f3dccfa895cfc22e7bf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-6319210000-5c50420ca35b25659be5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9500300000-55fb5d4dd41f09081ddc
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 11, 2020 17:32 / Updated at December 11, 2020 21:54