Details of the Drug

General Information of Drug (ID: DMWYIJ3)

Drug Name

L-708,906

Synonyms

L-708906; CHEMBL19977; SCHEMBL4935528; L-708,906; AC1L9T47; CTK7I3759; BDBM107681; 4-(3,5-dibenzyloxyphenyl)-2,4-dioxo-butanoic acid; 4-[3,5-bis(benzyloxy)phenyl]-2,4-dioxobutanoic acid; 4-(3,5-Bis-benzyloxy-phenyl)-2,4-dioxo-butyric acid; 4-[3,5-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoic acid; (2Z)-4-[3,5-bis(benzyloxy)phenyl]-2-hydroxy-4- oxobut-2-enoic acid (Compound 2)

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

404.4

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C24H20O6
IUPAC Name: 4-[3,5-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoic acid
Canonical SMILES: C1=CC=C(C=C1)COC2=CC(=CC(=C2)C(=O)CC(=O)C(=O)O)OCC3=CC=CC=C3
InChI: InChI=1S/C24H20O6/c25-22(14-23(26)24(27)28)19-11-20(29-15-17-7-3-1-4-8-17)13-21(12-19)30-16-18-9-5-2-6-10-18/h1-13H,14-16H2,(H,27,28)
InChIKey: SLRLQBRWUMWEOZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 475514
TTD ID: D01HGV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human immunodeficiency virus Integrase (HIV IN)	TT5FH9Y	POL_HV1B1	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Specific inhibition of human immunodeficiency virus type 1 (HIV-1) integration in cell culture: putative inhibitors of HIV-1 integrase. Antimicrob Agents Chemother. 2001 Sep;45(9):2510-6.