General Information of the Compound
| Compound ID |
CP0557813
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
CHEMBL4849414
Show/Hide
|
||||||||||||||||||
| Formula |
C22H20ClF2N3O
|
||||||||||||||||||
| Molecular Weight |
415.871
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H](NC(=O)c1ccc(Cl)cc1)[C@@H]1[C@H]2C[C@@H](C[C@@H]12)n1cnc2cc(F)c(F)cc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H20ClF2N3O/c1-11(27-22(29)12-2-4-13(23)5-3-12)21-15-6-14(7-16(15)21)28-10-26-19-8-17(24)18(25)9-20(19)28/h2-5,8-11,14-16,21H,6-7H2,1H3,(H,27,29)/t11-,14-,15-,16+,21+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
CAPFNEJTKCIVRA-IDJJVQAESA-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 | |||||||||||||||||||
| 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: PT01557, Indoleamine 2,3-dioxygenase 1
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2