General Information of the Compound
| Compound ID |
CP0426505
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C33H35ClN2O3
|
||||||||||||||||||
| Molecular Weight |
543.107
|
||||||||||||||||||
| Canonical SMILES |
CC#C[C@@H](CC(O)=O)c1ccc(OCc2ccc(CN3CCC4(CN(C)c5c4cccc5Cl)CC3)cc2)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C33H35ClN2O3/c1-3-5-27(20-31(37)38)26-12-14-28(15-13-26)39-22-25-10-8-24(9-11-25)21-36-18-16-33(17-19-36)23-35(2)32-29(33)6-4-7-30(32)34/h4,6-15,27H,16-23H2,1-2H3,(H,37,38)/t27-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
QYQPCBXOKNSAPQ-MHZLTWQESA-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: PT04613, Free fatty acid receptor 1
Protein ID: PT02522, Free fatty acid receptor 1
Protein ID: PT02793, Free fatty acid receptor 1