General Information of the Compound
| Compound ID |
CP0955002
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US9096606, 1
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C33H40Cl2NO4+
|
||||||||||||||||||
| Molecular Weight |
585.592
|
||||||||||||||||||
| Canonical SMILES |
COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4ccc(Cl)c(Cl)c4)[C@@H](C2)[N+](C)(CC2CC2)CC[C@]315
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C33H40Cl2NO4/c1-36(17-20-4-5-20)13-12-32-28-22-7-9-26(37-2)29(28)40-30(32)33(38-3)11-10-31(32,27(36)15-22)16-23(33)19-39-18-21-6-8-24(34)25(35)14-21/h6-9,14,20,23,27,30H,4-5,10-13,15-19H2,1-3H3/q+1/t23-,27-,30-,31-,32+,33-,36?/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YTOFDAKDKNHFCX-WBGIBXGUSA-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: PT00983, Kappa-type opioid receptor
Protein ID: PT02466, Opioid growth factor receptor-like protein 1