Details of the Drug

General Information of Drug (ID: DML73BR)

Drug Name

U-96988

Synonyms

U-96988; CHEMBL22164; PNU-96988; AC1LA3LC; BDBM770; SCHEMBL6173602; 149394-65-0; U96988; 6-(1-benzylpropyl)-4-hydroxy-3-(1-phenylpropyl)pyran-2-one; 2-hydroxy-6-(1-phenylbutan-2-yl)-3-(1-phenylpropyl)pyran-4-one

Indication

Disease Entry	ICD 11	Status	REF
Human immunodeficiency virus infection	1C62	Discontinued in Phase 1	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

362.5

Logarithm of the Partition Coefficient (xlogp)

5.9

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C24H26O3
IUPAC Name: 4-hydroxy-6-(1-phenylbutan-2-yl)-3-(1-phenylpropyl)pyran-2-one
Canonical SMILES: CCC(CC1=CC=CC=C1)C2=CC(=C(C(=O)O2)C(CC)C3=CC=CC=C3)O
InChI: InChI=1S/C24H26O3/c1-3-18(15-17-11-7-5-8-12-17)22-16-21(25)23(24(26)27-22)20(4-2)19-13-9-6-10-14-19/h5-14,16,18,20,25H,3-4,15H2,1-2H3
InChIKey: HALPINAQGOXQAN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 54686718
TTD ID: D09CAC

Drug-Molecule Activity Atlas (DMA)^NEW

Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human immunodeficiency virus Protease (HIV PR)	TT5FNQT	POL_HV1B1	Inhibitor	[2]

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800004387)
2	Structure-based design of HIV protease inhibitors: 4-hydroxycoumarins and 4-hydroxy-2-pyrones as non-peptidic inhibitors. J Med Chem. 1994 Sep 30;37(20):3200-4.