General Information of the Compound
| Compound ID |
CP0522544
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(R)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid [(R)-1-(4-chloro-benzyl)-2-oxo-2-(4-{2-[1-(2-thiophen-2-yl-ethylamino)-ethyl]-phenyl}-piperazin-1-yl)-ethyl]-amide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C37H42ClN5O2S
|
||||||||||||||||||
| Molecular Weight |
656.296
|
||||||||||||||||||
| Canonical SMILES |
CC(NCCc1cccs1)c1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C37H42ClN5O2S/c1-26(39-17-16-31-9-6-22-46-31)32-10-4-5-11-35(32)42-18-20-43(21-19-42)37(45)34(23-27-12-14-30(38)15-13-27)41-36(44)33-24-28-7-2-3-8-29(28)25-40-33/h2-15,22,26,33-34,39-40H,16-21,23-25H2,1H3,(H,41,44)/t26?,33-,34-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YCTBURIPZZAXBL-XZCSRPJCSA-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