Adrabetadex

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

Identification

Generic Name
Adrabetadex
DrugBank Accession Number
DB15146
Background

Adrabetadex is under investigation in clinical trial NCT03887533 (Combined Intrathecal and Intravenous VTS-270 Therapy for Liver and Neurological Disease Associated With Niemann-Pick Disease, Type C1).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 1351.308
Monoisotopic: 1350.542308587
Chemical Formula
C54H94O38
Synonyms
  • Adrabetadex
External IDs
  • VTS-270

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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
8W6Q67R6NX
CAS number
128446-35-5
InChI Key
NJWCVQBHNBLNOZ-ZRMYETLXSA-N
InChI
InChI=1S/C54H94O38/c1-17(59)10-75-14-27-22-5-21(63)48(84-27)87-44-26(9-58)83-54(47(40(44)74)78-13-20(4)62)92-43-25(8-57)82-50(38(72)32(43)66)88-41-23(6-55)80-52(36(70)30(41)64)91-46-29(16-77-12-19(3)61)86-53(39(73)34(46)68)89-42-24(7-56)81-51(37(71)31(42)65)90-45-28(15-76-11-18(2)60)85-49(79-22)35(69)33(45)67/h17-74H,5-16H2,1-4H3/t17?,18?,19?,20?,21-,22+,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41-,42-,43-,44-,45-,46-,47-,48-,49+,50-,51-,52-,53-,54-/m1/s1
IUPAC Name
(1S,3R,5R,6S,8R,10R,11S,13S,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,47R,48S,49R)-5,20,30,35-tetrakis(hydroxymethyl)-49-(2-hydroxypropoxy)-10,15,25-tris[(2-hydroxypropoxy)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}]nonatetracontane-36,37,38,39,40,41,42,43,44,45,47,48-dodecol
SMILES
CC(O)COC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](COCC(C)O)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](COCC(C)O)O[C@H](O[C@H]1C[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](OCC(C)O)[C@H]3O

References

General References
Not Available
RxNav
2105627

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3TerminatedTreatmentNiemann-Pick Disease, Type C1
2WithdrawnTreatmentNiemann-Pick Disease, Type C1
2, 3CompletedTreatmentNiemann-Pick Disease, Type C1
2, 3TerminatedTreatmentNiemann-Pick Disease, Type C2
1CompletedTreatmentNiemann-Pick Disease, Type C11

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 Solubility418.0 mg/mLALOGPS
logP-2.3ALOGPS
logP-10Chemaxon
logS-0.51ALOGPS
pKa (Strongest Acidic)11.61Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count38Chemaxon
Hydrogen Donor Count20Chemaxon
Polar Surface Area570.74 Å2Chemaxon
Rotatable Bond Count19Chemaxon
Refractivity287.65 m3·mol-1Chemaxon
Polarizability129.34 Å3Chemaxon
Number of Rings8Chemaxon
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/MSsplash10-0ue9-0009000000-ff8ac92a0efff5d6dc3b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0019000000-e222964ec47a84de417b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0560-0279000000-944110f7b33634298b79
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-008a-0079000000-51add640b0c61220df3e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05bb-9010000000-65e82e38cd041481afba
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05gl-5093000000-94a218a93ff5ec2a3141
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 14:53 / Updated at February 21, 2021 18:55