Details of the Drug

General Information of Drug (ID: DMKHNXA)

• Drug Name: G100
• Synonyms: Caffeine, 8-((3-methoxypropyl)amino)-; 8-((3-Methoxypropyl)amino)caffeine; CAFFEINE, 8-((3-METHOXYPROPYL)AMINO)-; BRN 1086127; 95982-26-6; 8-(gamma-Methoxypropyl)-aminocoffein [German]; 8-(3-methoxypropylamino)-1,3,7-trimethylpurine-2,6-dione; 8-[(3-methoxypropyl)amino]-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione; 8-(gamma-Methoxypropyl)-aminocoffein; AC1L1M3J; CTK5H8490; DTXSID70242056; MolPort-002-837-706; CCG-22657; ZINC17172964; AKOS001669223; MCULE-8333260193; LS-48594; EU-0014431; G-100; AO-343/41780992

Indication

Disease Entry	ICD 11	Status	REF
Non-hodgkin lymphoma	2B33.5	Phase 2	[1]

• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 281.31
  Logarithm of the Partition Coefficient (xlogp); 0.1
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C12H19N5O3
  IUPAC Name: 8-(3-methoxypropylamino)-1,3,7-trimethylpurine-2,6-dione
  Canonical SMILES: CN1C2=C(N=C1NCCCOC)N(C(=O)N(C2=O)C)C
  InChI: InChI=1S/C12H19N5O3/c1-15-8-9(14-11(15)13-6-5-7-20-4)16(2)12(19)17(3)10(8)18/h5-7H2,1-4H3,(H,13,14)
  InChIKey: ZZQHGKMTMAORFI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 56998
  CAS Number: 95982-26-6
  DrugBank ID: DB17244
  TTD ID: D0MD5M

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Toll-like receptor 4 (TLR4)	TTISGCA	TLR4_HUMAN	Antagonist	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Non-hodgkin lymphoma
• ICD Disease Classification: 2B33.5

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Toll-like receptor 4 (TLR4)	DTT	TLR4	5.26E-01	0.35	0.46

References

• [1] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)