General Information of the Compound
| Compound ID |
CP0003844
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US9745291, Compound 114
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C22H28N2O5S
|
||||||||||||||||||
| Molecular Weight |
432.542
|
||||||||||||||||||
| Canonical SMILES |
CC(Oc1ccccc1S(C)(=O)=O)C(=O)NCC(O)CN1CCc2ccccc2C1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H28N2O5S/c1-16(29-20-9-5-6-10-21(20)30(2,27)28)22(26)23-13-19(25)15-24-12-11-17-7-3-4-8-18(17)14-24/h3-10,16,19,25H,11-15H2,1-2H3,(H,23,26)
Show/Hide
|
||||||||||||||||||
| InChIKey |
GZMFSSDKXMYHOU-UHFFFAOYSA-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