General Information of the Compound
| Compound ID |
CP0467368
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
4-[[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C27H21NO2S
|
||||||||||||||||||
| Molecular Weight |
423.537
|
||||||||||||||||||
| Canonical SMILES |
OC(=O)c1ccc(CNCc2cc3cc(ccc3s2)-c2ccc3ccccc3c2)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C27H21NO2S/c29-27(30)20-7-5-18(6-8-20)16-28-17-25-15-24-14-23(11-12-26(24)31-25)22-10-9-19-3-1-2-4-21(19)13-22/h1-15,28H,16-17H2,(H,29,30)
Show/Hide
|
||||||||||||||||||
| InChIKey |
LZCNYSKXQPCDBV-UHFFFAOYSA-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: PT01779, Sphingosine 1-phosphate receptor 4
Protein ID: PT01780, Sphingosine 1-phosphate receptor 5