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]
------------------------------------------------------------------------------------

Structure

3D MOL

2D MOL

#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