General Information of the Compound
| Compound ID |
CP0451722
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1S,7R,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C20H30N4O6S2
|
||||||||||||||||||
| Molecular Weight |
486.616
|
||||||||||||||||||
| Canonical SMILES |
CC(C)[C@H]1NC(=O)C[C@@H]2OC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](CSSCC\C=C\2)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C20H30N4O6S2/c1-11(2)17-20(29)23-14-10-32-31-7-5-4-6-13(8-15(25)24-17)30-16(26)9-21-18(27)12(3)22-19(14)28/h4,6,11-14,17H,5,7-10H2,1-3H3,(H,21,27)(H,22,28)(H,23,29)(H,24,25)/b6-4+/t12-,13-,14-,17-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KBZNWUYWTVLQMZ-OIFMFDPVSA-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: PT00991, Histone deacetylase 1
Protein ID: PT03064, Histone deacetylase 6
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000067 | HCT 116 | Homo sapiens (Human) | 1 |
| 1 |
GI50 = 10 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|
| CL000249 | OVCAR-3 | Homo sapiens (Human) | 1 |
| 1 |
GI50 = 22 nM
|
TI
LI
LO
TS
|
|