General Information of the Compound
| Compound ID |
CP0509419
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1S,2R)-N-{1-Benzyl-2-hydroxy-3-(S)-[(1-benzylpiperidin-4-yl)methylamino]-propyl}-N'-[(R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C41H50FN5O5S
|
||||||||||||||||||
| Molecular Weight |
743.946
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCC1CCN(Cc2ccccc2)CC1)N(C)S(C)(=O)=O)c1ccc(F)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C41H50FN5O5S/c1-29(33-14-16-36(42)17-15-33)44-40(49)34-23-35(25-37(24-34)46(2)53(3,51)52)41(50)45-38(22-30-10-6-4-7-11-30)39(48)27-43-26-31-18-20-47(21-19-31)28-32-12-8-5-9-13-32/h4-17,23-25,29,31,38-39,43,48H,18-22,26-28H2,1-3H3,(H,44,49)(H,45,50)/t29-,38+,39-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
UALACBUTVHAKIU-VSVILQIWSA-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