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]
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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

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]

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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.