General Information of the Compound
| Compound ID |
CP0481019
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
MLS002222506
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C27H36N2O2S
|
||||||||||||||||||
| Molecular Weight |
452.664
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)Nc1ccc(SC[C@H](Cc2ccccc2)N2CC[C@H](CCC2=O)C(C)(C)C)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C27H36N2O2S/c1-20(30)28-23-11-13-25(14-12-23)32-19-24(18-21-8-6-5-7-9-21)29-17-16-22(27(2,3)4)10-15-26(29)31/h5-9,11-14,22,24H,10,15-19H2,1-4H3,(H,28,30)/t22-,24-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KUOBJHKTSNZISM-UPVQGACJSA-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: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT06172, Mothers against decapentaplegic homolog 3