General Information of the Compound
| Compound ID |
CP0411622
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(E)-N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-chlorophenyl)prop-2-enamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C26H25ClN2O3
|
||||||||||||||||||
| Molecular Weight |
448.95
|
||||||||||||||||||
| Canonical SMILES |
CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@H]4NC(=O)\C=C\c1ccc(Cl)cc1)ccc5O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C26H25ClN2O3/c1-29-13-12-26-18-8-9-19(28-22(31)11-4-15-2-6-17(27)7-3-15)25(26)32-24-21(30)10-5-16(23(24)26)14-20(18)29/h2-11,18-20,25,30H,12-14H2,1H3,(H,28,31)/b11-4+/t18-,19+,20+,25-,26-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YZMTWFVBOAETSA-YCGWHSRDSA-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: PT01791, Delta-type opioid receptor
Protein ID: PT02264, Kappa-type opioid receptor
Protein ID: PT02699, Mu-type opioid receptor