Details of the Drug

General Information of Drug (ID: DMP0ARJ)

Drug Name

Opaviraline

Synonyms

Opaviraline; GW420867X; UNII-Q3A8EU2NMU; 178040-94-3; Q3A8EU2NMU; GW-420867X; Isopropyl (2s)-2-Ethyl-7-Fluoro-3-Oxo-3,4-Dihydroquinoxaline-1(2h)-Carboxylate; isopropyl (2S)-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxaline-1-carboxylate; Opaviraline [INN]; HBQ; AC1L4BLF; SCHEMBL464732; Opaviraline (GW 420867); CHEMBL301370; BDBM2955; GW 867X; HBY1293; DTXSID60170415; GW867; HBY1293/GW867; ZINC3916138; HBY-1293; GW-867; AKOS027326866; DB07884; 1(2H)-Quinoxalinecarboxylic acid,2-ethyl-7-fluoro-3,4-dihydro-3-oxo-,1-methylethyl ester,(2S)-

Indication

Disease Entry	ICD 11	Status	REF
Human immunodeficiency virus infection	1C62	Discontinued in Phase 2	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

280.29

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C14H17FN2O3
IUPAC Name: propan-2-yl (2S)-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxaline-1-carboxylate
Canonical SMILES: CC[C@H]1C(=O)NC2=C(N1C(=O)OC(C)C)C=C(C=C2)F
InChI: InChI=1S/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKey: KELNNWMENBUHNS-NSHDSACASA-N

Cross-matching ID

PubChem CID: 154048
CAS Number: 178040-94-3
UNII: Q3A8EU2NMU
DrugBank ID: DB07884
TTD ID: D0V3CM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human immunodeficiency virus Reverse transcriptase (HIV RT)	TT84ETX	POL_HV1B1	Modulator	[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 800011603)
2	Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.