General Information of the Compound
| Compound ID |
CP0087287
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanone
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C28H21F4N3O3S2
|
||||||||||||||||||
| Molecular Weight |
587.62
|
||||||||||||||||||
| Canonical SMILES |
Fc1ccc(cc1)-n1ncc2C[C@@]3(CN(CCC3=Cc12)S(=O)(=O)c1ccc(cc1)C(F)(F)F)C(=O)c1cccs1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C28H21F4N3O3S2/c29-21-5-7-22(8-6-21)35-24-14-20-11-12-34(40(37,38)23-9-3-19(4-10-23)28(30,31)32)17-27(20,15-18(24)16-33-35)26(36)25-2-1-13-39-25/h1-10,13-14,16H,11-12,15,17H2/t27-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
QTUJOJQKVZCFNO-MHZLTWQESA-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