General Information of the Compound
| Compound ID |
CP0442217
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US9096606, 23
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C35H44F2NO4+
|
||||||||||||||||||
| Molecular Weight |
580.736
|
||||||||||||||||||
| Canonical SMILES |
COc1ccc2C[C@@H]3[C@]45CC[C@](OC)([C@@H]6Oc1c2[C@]46CC[N+]3(C)CC1CC1)[C@@H](COCc1ccc(cc1)C(C)(F)F)C5
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C35H44F2NO4/c1-32(36,37)25-10-7-23(8-11-25)20-41-21-26-18-33-13-14-35(26,40-4)31-34(33)15-16-38(2,19-22-5-6-22)28(33)17-24-9-12-27(39-3)30(42-31)29(24)34/h7-12,22,26,28,31H,5-6,13-21H2,1-4H3/q+1/t26-,28-,31-,33-,34+,35-,38?/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YEHVCEFWELXCEG-DLSDUUAWSA-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