General Information of the Compound
| Compound ID |
CP0576642
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-[[4-[4-(4-butylphenyl)triazol-1-yl]phenyl]methyl]azetidine-3-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C23H26N4O2
|
||||||||||||||||||
| Molecular Weight |
390.487
|
||||||||||||||||||
| Canonical SMILES |
CCCCc1ccc(cc1)-c1cn(nn1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C23H26N4O2/c1-2-3-4-17-5-9-19(10-6-17)22-16-27(25-24-22)21-11-7-18(8-12-21)13-26-14-20(15-26)23(28)29/h5-12,16,20H,2-4,13-15H2,1H3,(H,28,29)
Show/Hide
|
||||||||||||||||||
| InChIKey |
PKNATFBMLCPZRV-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 | |||||||||||||||||||
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