General Information of the Compound
| Compound ID |
CP0554715
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-[(2R)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]-1-phenyl-8-[2-(2-thiophen-2-ylphenyl)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C38H46N4O4S
|
||||||||||||||||||
| Molecular Weight |
654.877
|
||||||||||||||||||
| Canonical SMILES |
COc1ccc(CCNC[C@@H](O)CN2CN(c3ccccc3)C3(CCN(CCc4ccccc4-c4cccs4)CC3)C2=O)cc1OC
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C38H46N4O4S/c1-45-34-15-14-29(25-35(34)46-2)16-20-39-26-32(43)27-41-28-42(31-10-4-3-5-11-31)38(37(41)44)18-22-40(23-19-38)21-17-30-9-6-7-12-33(30)36-13-8-24-47-36/h3-15,24-25,32,39,43H,16-23,26-28H2,1-2H3/t32-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
GAVAKABTULYXGB-JGCGQSQUSA-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: PT01515, Mu-type opioid receptor
Protein ID: PT01360, Nociceptin receptor