General Information of the Compound
| Compound ID |
CP0447739
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethylpyrazol-4-yl]acetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C18H19ClN4O3S
|
||||||||||||||||||
| Molecular Weight |
406.895
|
||||||||||||||||||
| Canonical SMILES |
CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc(C)c(CC(O)=O)c1C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C18H19ClN4O3S/c1-9(2)26-15-6-5-12(7-14(15)19)17-20-21-18(27-17)23-11(4)13(8-16(24)25)10(3)22-23/h5-7,9H,8H2,1-4H3,(H,24,25)
Show/Hide
|
||||||||||||||||||
| InChIKey |
AJIKYUOKNHOLKA-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