General Information of the Compound
| Compound ID |
CP0491117
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US8846929, 309
Show/Hide
|
||||||||||||||||||
| Formula |
C29H40N4O4S
|
||||||||||||||||||
| Molecular Weight |
540.73
|
||||||||||||||||||
| Canonical SMILES |
CSCCC(NC(=O)c1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H40N4O4S/c1-38-16-15-24(29(36)37)31-27(34)26-28(35)33(25-12-8-7-11-23(25)30-26)22-17-20-13-14-21(18-22)32(20)19-9-5-3-2-4-6-10-19/h7-8,11-12,19-22,24H,2-6,9-10,13-18H2,1H3,(H,31,34)(H,36,37)/t20-,21+,22+,24?
Show/Hide
|
||||||||||||||||||
| InChIKey |
NCWIOZGTVDZSMH-SZJSPXDBSA-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 | |||||||||||||||||||
| 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: PT01200, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor