General Information of the Compound
| Compound ID |
CP0080761
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
Show/Hide
|
||||||||||||||||||
| Synonyms |
A 157378
A 157378.0
A-157378-0
A-157378.0
ABT 157378
ABT 378
ABT-378
AIDS032937
Aluvia (TN)
Aluviran
Kaletra (TN)
Koletra
LPV
Lopinavir
Lopinavir (JAN/USAN/INN)
Lopinavir [USAN:INN:BAN]
RS-346
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C37H48N4O5
|
||||||||||||||||||
| Molecular Weight |
628.814
|
||||||||||||||||||
| Canonical SMILES |
CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KJHKTHWMRKYKJE-SUGCFTRWSA-N
|
||||||||||||||||||
| CAS |
192725-17-0
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
| DrugBank ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03222, ATP-binding cassette sub-family C member 3
Protein ID: PT05334, ATP-binding cassette sub-family C member 4
Protein ID: PT01546, ATP-dependent translocase ABCB1
Protein ID: PT04542, Bile salt export pump
Protein ID: PT06109, Geminin
Protein ID: PT00021, Protease
Clinical Information about the Compound
Drug 1 ( Lopinavir )
| Drug Name | Lopinavir | ||
|---|---|---|---|
| Company | Abbott Laboratories | ||
| Indication | |||