General Information of the Compound
| Compound ID |
CP0466418
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
CHEMBL4754965
Show/Hide
|
||||||||||||||||||
| Formula |
C27H37NO3
|
||||||||||||||||||
| Molecular Weight |
423.597
|
||||||||||||||||||
| Canonical SMILES |
Cc1cc(O[C@H]2CC[C@@H](CC2)C(C)(C)C)c(CNC2CC(C2)C(O)=O)c2ccccc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C27H37NO3/c1-17-13-25(31-21-11-9-19(10-12-21)27(2,3)4)24(23-8-6-5-7-22(17)23)16-28-20-14-18(15-20)26(29)30/h5-8,13,18-21,28H,9-12,14-16H2,1-4H3,(H,29,30)/t18?,19-,20?,21-
Show/Hide
|
||||||||||||||||||
| InChIKey |
VTJKMNQZPZGKGE-ZHRYYDEUSA-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: PT01688, Sphingosine 1-phosphate receptor 1
Protein ID: PT01837, Sphingosine 1-phosphate receptor 2
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3
Protein ID: PT01779, Sphingosine 1-phosphate receptor 4
Protein ID: PT01780, Sphingosine 1-phosphate receptor 5