NAV

TG100-115

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

Identification

Generic Name
TG100-115
DrugBank Accession Number
DB05552
Background

An NSAID that inhibits PI-3K gamma and delta.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 346.35
Monoisotopic: 346.117823715
Chemical Formula
C18H14N6O2
Synonyms
  • 3-(2,4-Diamino-6-(3-hydroxyphenyl)pteridin-7-yl)phenol
  • 6,7-Bis(3-hydroxyphenyl)pteridine-2,4-diamine
External IDs
  • TG 100-115
  • TG 100115
  • TG-100-115
  • TG-100115
  • TG100-115

Pharmacology

Indication

Investigated for use/treatment in angioedema and myocardial infarction.

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
APhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
inhibitor
Humans
APhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
inhibitor
Humans
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
7ACH1U1E2M
CAS number
677297-51-7
InChI Key
UJIAQDJKSXQLIT-UHFFFAOYSA-N
InChI
InChI=1S/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9/h1-8,25-26H,(H4,19,20,22,23,24)
IUPAC Name
3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol
SMILES
NC1=NC(N)=C2N=C(C3=CC=CC(O)=C3)C(=NC2=N1)C1=CC(O)=CC=C1

References

General References
  1. Palanki MS, Dneprovskaia E, Doukas J, Fine RM, Hood J, Kang X, Lohse D, Martin M, Noronha G, Soll RM, Wrasidlo W, Yee S, Zhu H: Discovery of 3,3'-(2,4-diaminopteridine-6,7-diyl)diphenol as an isozyme-selective inhibitor of PI3K for the treatment of ischemia reperfusion injury associated with myocardial infarction. J Med Chem. 2007 Sep 6;50(18):4279-94. doi: 10.1021/jm051056c. Epub 2007 Aug 9. [Article]
ChemSpider
8603140
BindingDB
25084
ChEBI
94691
ChEMBL
CHEMBL230011
ZINC
ZINC000006718666
PDBe Ligand
B6J
PDB Entries
5wnk

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2CompletedTreatmentMyocardial Infarction1

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 Solubility0.182 mg/mLALOGPS
logP2.43ALOGPS
logP2.77Chemaxon
logS-3.3ALOGPS
pKa (Strongest Acidic)9.25Chemaxon
pKa (Strongest Basic)1.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area144.06 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity98.84 m3·mol-1Chemaxon
Polarizability35.2 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Targets

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Details1. Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Inhibitor
General Function
Phosphatidylinositol-4,5-bisphosphate 3-kinase activity
Specific Function
Phosphoinositide-3-kinase (PI3K) that phosphorylates PftdIns(4,5)P2 (Phosphatidylinositol 4,5-bisphosphate) to generate phosphatidylinositol 3,4,5-trisphosphate (PIP3). PIP3 plays a key role by rec...
Gene Name
PIK3CD
Uniprot ID
O00329
Uniprot Name
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Molecular Weight
119478.065 Da
References
  1. Palanki MS, Dneprovskaia E, Doukas J, Fine RM, Hood J, Kang X, Lohse D, Martin M, Noronha G, Soll RM, Wrasidlo W, Yee S, Zhu H: Discovery of 3,3'-(2,4-diaminopteridine-6,7-diyl)diphenol as an isozyme-selective inhibitor of PI3K for the treatment of ischemia reperfusion injury associated with myocardial infarction. J Med Chem. 2007 Sep 6;50(18):4279-94. doi: 10.1021/jm051056c. Epub 2007 Aug 9. [Article]
Details2. Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Inhibitor
General Function
Protein serine/threonine kinase activity
Specific Function
Phosphoinositide-3-kinase (PI3K) that phosphorylates PtdIns(4,5)P2 (Phosphatidylinositol 4,5-bisphosphate) to generate phosphatidylinositol 3,4,5-trisphosphate (PIP3). PIP3 plays a key role by recr...
Gene Name
PIK3CG
Uniprot ID
P48736
Uniprot Name
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Molecular Weight
126452.625 Da
References
  1. Palanki MS, Dneprovskaia E, Doukas J, Fine RM, Hood J, Kang X, Lohse D, Martin M, Noronha G, Soll RM, Wrasidlo W, Yee S, Zhu H: Discovery of 3,3'-(2,4-diaminopteridine-6,7-diyl)diphenol as an isozyme-selective inhibitor of PI3K for the treatment of ischemia reperfusion injury associated with myocardial infarction. J Med Chem. 2007 Sep 6;50(18):4279-94. doi: 10.1021/jm051056c. Epub 2007 Aug 9. [Article]

Drug created at November 18, 2007 18:26 / Updated at June 12, 2020 16:52