General Information of the Compound
| Compound ID |
CP0457609
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]-5-thiophen-3-ylbenzene-1,3-dicarboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C33H35N3O3S
|
||||||||||||||||||
| Molecular Weight |
553.728
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H](NC(=O)c1cc(cc(c1)-c1ccsc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)c1ccccc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C33H35N3O3S/c1-22(24-10-6-3-7-11-24)35-32(38)27-17-26(25-14-15-40-21-25)18-28(19-27)33(39)36-30(16-23-8-4-2-5-9-23)31(37)20-34-29-12-13-29/h2-11,14-15,17-19,21-22,29-31,34,37H,12-13,16,20H2,1H3,(H,35,38)(H,36,39)/t22-,30+,31-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZTEDLWSRZQXJSK-QSSDJRQSSA-N
|
||||||||||||||||||
| 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 | |||||||||||||||||||
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: PT01020, Beta-secretase 1
Protein ID: PT01134, Beta-secretase 2