General Information of the Compound
| Compound ID |
CP0510133
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2-carboxylic acid [(S)-1-(methyl-pyridin-4-ylmethyl-carbamoyl)-2-phenyl-ethyl]-amide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C29H32ClN5O2S
|
||||||||||||||||||
| Molecular Weight |
550.128
|
||||||||||||||||||
| Canonical SMILES |
CN(Cc1ccncc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H32ClN5O2S/c1-34(20-22-13-15-31-16-14-22)28(37)25(18-21-8-3-2-4-9-21)33-27(36)26-12-7-17-35(26)29(38)32-19-23-10-5-6-11-24(23)30/h2-6,8-11,13-16,25-26H,7,12,17-20H2,1H3,(H,32,38)(H,33,36)/t25-,26-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NISRECNTXSSHMS-UIOOFZCWSA-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