Details of the Drug

General Information of Drug (ID: DMF0O2H)

Drug Name
CGP-53437
Synonyms CGP-58707
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): 3 Molecular Weight (mw) 728.9
Logarithm of the Partition Coefficient (xlogp) 5.8
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C42H56N4O7
IUPAC Name
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-[[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Canonical SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCOCC2)NC(=O)[C@H](CC3=CC=CC=C3)C[C@@H]([C@H](CC4=CC=CC=C4)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C42H56N4O7/c1-29(2)37(39(49)43-35(27-32-19-13-8-14-20-32)40(50)46-21-23-52-24-22-46)45-38(48)33(25-30-15-9-6-10-16-30)28-36(47)34(26-31-17-11-7-12-18-31)44-41(51)53-42(3,4)5/h6-20,29,33-37,47H,21-28H2,1-5H3,(H,43,49)(H,44,51)(H,45,48)/t33-,34+,35+,36+,37+/m1/s1
InChIKey
NAJDZKGRZBLNON-RKGCBODKSA-N
Cross-matching ID
PubChem CID
5480679
TTD ID
D01KIS

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 800002438)
2 CGP 53437, an orally bioavailable inhibitor of human immunodeficiency virus type 1 protease with potent antiviral activity. Antimicrob Agents Chemother. 1993 Oct;37(10):2087-92.