Details of the Drug

General Information of Drug (ID: DMVU9X1)

Drug Name
Lisofylline
Synonyms
LISOFYLLINE; (R)-Lisofylline; 100324-81-0; CT-1501R; ProTec; Lisophylline; NSMXQKNUPPXBRG-SECBINFHSA-N; (R)-Lisophylline; 3,7-Dihydro-1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-1H-purine-2,6-dione; UNII-L1F2Q2X956; 1-[(5R)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione; L1F2Q2X956; ProTec (TN); AC1L9UOZ; Lisofylline (USAN/INN); CHEMBL1411; SCHEMBL39131; GTPL9225; DTXSID7058709; CTK8E6838; CT1501R; MolPort-005-943-169; ZINC1887263; LSF; 1836AH; AKOS025394050; SB18959; DB12406; NCGC00186630-01; FT-0670822
Indication
Disease Entry ICD 11 Status REF
Type-1 diabetes 5A10 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 280.32
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C13H20N4O3
IUPAC Name
1-[(5R)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione
Canonical SMILES
C[C@H](CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O
InChI
InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/t9-/m1/s1
InChIKey
NSMXQKNUPPXBRG-SECBINFHSA-N
Cross-matching ID
PubChem CID
501254
ChEBI ID
CHEBI:143527
CAS Number
100324-81-0
DrugBank ID
DB12406
TTD ID
D03WRJ
INTEDE ID
DR0964

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 1A2 (CYP1A2)
Main DME 		DEJGDUW CP1A2_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00464555) Strategies to Improve Islet Survival. U.S. National Institutes of Health.
2 Physiologically based modeling of lisofylline pharmacokinetics following intravenous administration in mice. Eur J Drug Metab Pharmacokinet. 2016 Aug;41(4):403-12.