General Information of the Compound
| Compound ID |
CP0391835
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-[[3-fluoro-4-[6-(1,3-thiazolidine-3-carbonyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C22H20FN3O3S2
|
||||||||||||||||||
| Molecular Weight |
457.552
|
||||||||||||||||||
| Canonical SMILES |
OC(=O)C1CN(Cc2ccc(-c3nc4ccc(cc4s3)C(=O)N3CCSC3)c(F)c2)C1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H20FN3O3S2/c23-17-7-13(9-25-10-15(11-25)22(28)29)1-3-16(17)20-24-18-4-2-14(8-19(18)31-20)21(27)26-5-6-30-12-26/h1-4,7-8,15H,5-6,9-12H2,(H,28,29)
Show/Hide
|
||||||||||||||||||
| InChIKey |
VGPXQQJRBGSBRP-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: PT01688, Sphingosine 1-phosphate receptor 1
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3