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
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)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	2011 Pipeline of LG Life Sciences.