General Information of the Compound
| Compound ID |
CP0376457
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2-isobutoxy-5-(methylsulfonyl)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C20H21F3N2O4S
|
||||||||||||||||||
| Molecular Weight |
442.459
|
||||||||||||||||||
| Canonical SMILES |
CC(C)COc1ccc(cc1C(=O)N1Cc2cc(cnc2C1)C(F)(F)F)S(C)(=O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C20H21F3N2O4S/c1-12(2)11-29-18-5-4-15(30(3,27)28)7-16(18)19(26)25-9-13-6-14(20(21,22)23)8-24-17(13)10-25/h4-8,12H,9-11H2,1-3H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
KKVWTQYWUKZMBL-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: PT02185, Sodium- and chloride-dependent glycine transporter 1
Protein ID: PT01521, Sodium- and chloride-dependent glycine transporter 2