General Information of the Compound
| Compound ID |
CP0878803
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-(2,6-Dimethyl-4-(3-oxo-3-((3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydro-cyclopropa[3,4]cyclopenta[1,2-c]thiophen-1-yl)propyl)phenoxy)-N-methyl-acetamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C25H31NO3S
|
||||||||||||||||||
| Molecular Weight |
425.594
|
||||||||||||||||||
| Canonical SMILES |
CNC(=O)COc1c(C)cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc1C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H31NO3S/c1-13-9-16(10-14(2)23(13)29-12-20(28)26-6)7-8-19(27)24-17-11-18-22(25(18,4)5)21(17)15(3)30-24/h9-10,18,22H,7-8,11-12H2,1-6H3,(H,26,28)/t18-,22-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MYIHEVSZRDPJEE-XMSQKQJNSA-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: PT01688, Sphingosine 1-phosphate receptor 1
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3