NAV

ADU-S100

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

Identification

Generic Name
ADU-S100
DrugBank Accession Number
DB14722
Background

ADU-S100 (MIW815) is a synthetic cyclic dinucleotide (CDN) agonist (activator) of Stimulator of Interferon Genes (STING), a receptor crucial to activate the innate (endogenous) immune system. ADU-S100 (MIW815) activates all known human and mouse STINGs, and effectively induces the expression of cytokines and chemokines, leading to a robust and durable antigen-specific T-cell mediated immune response against cancer cells. 1

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 690.54
Monoisotopic: 690.059353357
Chemical Formula
C20H24N10O10P2S2
Synonyms
  • ADU-S100 free acid
External IDs
  • ADU S100
  • ADUS100
  • MIW815
  • NVP-MIW815
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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

Products

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Product Ingredients
IngredientUNIICASInChI Key
ADU-S100 sodiumFMW9ZVF53N1638750-95-4GDWOOOCBNOMMTL-ITQXCAEYSA-L

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
NV32768L81
CAS number
1638241-89-0
InChI Key
IZJJFUQKKZFVLH-YBVMPXGUSA-N
InChI
InChI=1S/C20H24N10O10P2S2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)13-8(38-19)2-36-42(34,44)40-14-11(31)7(1-35-41(33,43)39-13)37-20(14)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,43)(H,34,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-,41-,42-/m1/s1
IUPAC Name
(1R,3R,6R,8R,9R,10S,12R,15R,17R,18R)-8,17-bis(6-amino-9H-purin-9-yl)-9,18-dihydroxy-3,12-disulfanyl-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.0^{6,10}]octadecane-3,12-dione
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H]2CO[P@](S)(=O)O[C@@H]3[C@H](O)[C@@H](CO[P@](S)(=O)O[C@H]2[C@H]1O)O[C@H]3N1C=NC2=C1N=CN=C2N

References

General References
  1. ChemieTek ADU-S100 Entry [Link]
ChemSpider
44208838

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedTreatmentMetastatic Squamous Cell Carcinoma of the Head and Neck (HNSCC) / Recurrent Head and Neck Cancer1
1TerminatedTreatmentAdvanced/Metastatic Solid Tumors or Lymphomas1
1TerminatedTreatmentSolid Tumors and Lymphomas1

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 Solubility2.19 mg/mLALOGPS
logP0.01ALOGPS
logP-7.6Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)0.31Chemaxon
pKa (Strongest Basic)5.22Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count14Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area269.22 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity148.56 m3·mol-1Chemaxon
Polarizability60.55 Å3Chemaxon
Number of Rings7Chemaxon
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/MSsplash10-0006-0000009000-6ecdcf14823dfc90edae
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0000009000-257670188bb759544280
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0000009000-46e5ccc5f2c4a989f911
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0000009000-a7a6039579819df1338b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900003000-e2df2dd6b98f6b3c3a3d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0080-0400097000-b1c7f2a691aaad04cb62
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at November 14, 2018 22:10 / Updated at May 22, 2021 06:08