Details of the Drug

General Information of Drug (ID: DMHEKIN)

Drug Name
LASINAVIR
Synonyms BMS-234475; CGP-61755; Lasinavir; N-[5(S)-(tert-Butoxycarbonylamino)-4(S)-hydroxy-6-phenyl-2(R)-(2,3,4-trimethoxybenzyl)hexanoyl]-L-valine 2-methoxyethylamide
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): 2 Molecular Weight (mw) 659.8
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 20
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C35H53N3O9
IUPAC Name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenyl-5-[(2,3,4-trimethoxyphenyl)methyl]hexan-2-yl]carbamate
Canonical SMILES
CC(C)[C@@H](C(=O)NCCOC)NC(=O)[C@H](CC1=C(C(=C(C=C1)OC)OC)OC)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C35H53N3O9/c1-22(2)29(33(41)36-17-18-43-6)38-32(40)25(20-24-15-16-28(44-7)31(46-9)30(24)45-8)21-27(39)26(19-23-13-11-10-12-14-23)37-34(42)47-35(3,4)5/h10-16,22,25-27,29,39H,17-21H2,1-9H3,(H,36,41)(H,37,42)(H,38,40)/t25-,26+,27+,29+/m1/s1
InChIKey
BEUUJDAEPJZWHM-COROXYKFSA-N
Cross-matching ID
PubChem CID
464372
CAS Number
175385-62-3
TTD ID
D0R5AU

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) 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 800006772)
2 Quantitative determination of CGP 61755, a protease inhibitor, in plasma and urine by high-performance liquid chromatography and fluorescence detection. J Chromatogr B Biomed Sci Appl. 1997 Aug 15;696(1):123-30.