Details of the Drug

General Information of Drug (ID: DMJM9LZ)

Drug Name
LB80380
Synonyms
LB80380; UNII-S9I9P4J8IU; LB 80380; S9I9P4J8IU; LB-80380; 441785-26-8; PMCDG dipivoxil; AC1O59EP; SCHEMBL4270816; CHEMBL1652128; ANA-380; DTXSID90196062; J3.616.617G; [[1-[(2-aminopurin-9-yl)methyl]cyclopropoxy]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate; [({[(2-Aminopurin-9-yl)methyl]cyclopropoxy}methyl)[(2,2-dimethylpropanoyloxy)methoxy]carbonyloxy]methyl 2,2-dimethylpropanoate; 872968-04-2
Indication
Disease Entry ICD 11 Status REF
Hepatitis B virus infection 1E51.0 Phase 2b [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 527.5
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C22H34N5O8P
IUPAC Name
[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
Canonical SMILES
CC(C)(C)C(=O)OCOP(=O)(COC1(CC1)CN2C=NC3=CN=C(N=C32)N)OCOC(=O)C(C)(C)C
InChI
InChI=1S/C22H34N5O8P/c1-20(2,3)17(28)31-12-34-36(30,35-13-32-18(29)21(4,5)6)14-33-22(7-8-22)10-27-11-25-15-9-24-19(23)26-16(15)27/h9,11H,7-8,10,12-14H2,1-6H3,(H2,23,24,26)
InChIKey
JLKJXDOWBVVABZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6480442
CAS Number
441785-26-8
UNII
S9I9P4J8IU
DrugBank ID
DB05020
TTD ID
D0G9XP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hepatitis B virus Reverse transcriptase (HBV RT) TTS5K1M DPOL_HBVA3 Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 2011 Pipeline of LG Life Sciences.