General Information of the Compound
| Compound ID |
CP0437949
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C23H29NO3
|
||||||||||||||||||
| Molecular Weight |
367.489
|
||||||||||||||||||
| Canonical SMILES |
C[C@H]1CN(C[C@H](Cc2ccccc2)C(O)=O)CC[C@@]1(C)c1cccc(O)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C23H29NO3/c1-17-15-24(12-11-23(17,2)20-9-6-10-21(25)14-20)16-19(22(26)27)13-18-7-4-3-5-8-18/h3-10,14,17,19,25H,11-13,15-16H2,1-2H3,(H,26,27)/t17-,19-,23+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KSBSLJKYJXTATP-WCAVRKLYSA-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: PT01200, Delta-type opioid receptor
Protein ID: PT01188, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor