General Information of the Compound
| Compound ID |
CP0386572
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1-cyanoisoquinoline-3-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C31H30N4O4
|
||||||||||||||||||
| Molecular Weight |
522.605
|
||||||||||||||||||
| Canonical SMILES |
Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cc2ccccc2c(n1)C#N
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C31H30N4O4/c32-15-23-20-4-2-1-3-18(20)13-22(33-23)29(37)34-21-9-10-31(38)25-14-19-7-8-24(36)27-26(19)30(31,28(21)39-27)11-12-35(25)16-17-5-6-17/h1-4,7-8,13,17,21,25,28,36,38H,5-6,9-12,14,16H2,(H,34,37)/t21-,25+,28-,30-,31+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LFPJXKJDJBJLIR-PUNAIFCOSA-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