Details of the Drug

General Information of Drug (ID: DMON4IL)

Drug Name
TG100-115
Synonyms TG-100115; TG-100-115; TG100115, TG100-115; 3,3'-(2,4-diaminopteridine-6,7-diyl)diphenol; 3-(2,4-diamino-6-(3-hydroxyphenyl)pteridin-7-yl)phenol; 3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol
Indication
Disease Entry ICD 11 Status REF
Angioedema 4A00.15 Phase 1/2 [1]
Myocardial infarction BA41-BA43 Phase 1/2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 346.3
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C18H14N6O2
IUPAC Name
3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol
Canonical SMILES
C1=CC(=CC(=C1)O)C2=NC3=C(N=C(N=C3N=C2C4=CC(=CC=C4)O)N)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)
InChIKey
UJIAQDJKSXQLIT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10427712
ChEBI ID
CHEBI:94691
CAS Number
677297-51-7
DrugBank ID
DB05552
TTD ID
D0C3ZR
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PI3-kinase gamma (PIK3CG) TTHBTOP PK3CG_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Angioedema
ICD Disease Classification 4A00.15
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
PI3-kinase gamma (PIK3CG) DTT PIK3CG 1.98E-01 -0.05 -0.55
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5715).
2 Aerosolized phosphoinositide 3-kinase gamma/delta inhibitor TG100-115 [3-[2,4-diamino-6-(3-hydroxyphenyl)pteridin-7-yl]phenol] as a therapeutic can... J Pharmacol Exp Ther. 2009 Mar;328(3):758-65.