General Information of the Compound
| Compound ID |
CP0443113
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US8846929, 188
Show/Hide
|
||||||||||||||||||
| Formula |
C29H40N4O4
|
||||||||||||||||||
| Molecular Weight |
508.663
|
||||||||||||||||||
| Canonical SMILES |
OC(=O)C1(O)CCN(CC1)c1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H40N4O4/c34-27-26(31-16-14-29(37,15-17-31)28(35)36)30-24-10-6-7-11-25(24)33(27)23-18-21-12-13-22(19-23)32(21)20-8-4-2-1-3-5-9-20/h6-7,10-11,20-23,37H,1-5,8-9,12-19H2,(H,35,36)/t21-,22+,23+
Show/Hide
|
||||||||||||||||||
| InChIKey |
RAJONVKVKIRPNJ-JKHIJQBDSA-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