General Information of the Compound
| Compound ID |
CP0875390
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3bS,4aR)-N-(4-(2-Hydroxyethoxy)-2-methoxybenzyl)-3,4,4-trimethyl-3b,4,4a,5-tetrahydrocyclopropa[3,4]cyclopenta[1,2-c]thiophene-1-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C22H27NO4S
|
||||||||||||||||||
| Molecular Weight |
401.528
|
||||||||||||||||||
| Canonical SMILES |
COc1cc(OCCO)ccc1CNC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H27NO4S/c1-12-18-15(10-16-19(18)22(16,2)3)20(28-12)21(25)23-11-13-5-6-14(27-8-7-24)9-17(13)26-4/h5-6,9,16,19,24H,7-8,10-11H2,1-4H3,(H,23,25)/t16-,19-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
OVWGQPJDVSWPDG-VQIMIIECSA-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