General Information of the Compound
| Compound ID |
CP0545685
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US10011588, Example 119
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C20H21BrN6O2
|
||||||||||||||||||
| Molecular Weight |
457.332
|
||||||||||||||||||
| Canonical SMILES |
COc1cc(Br)cnc1N[C@H]1CCC[C@@H]1NC(=O)c1ccccc1-n1nccn1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C20H21BrN6O2/c1-29-18-11-13(21)12-22-19(18)25-15-6-4-7-16(15)26-20(28)14-5-2-3-8-17(14)27-23-9-10-24-27/h2-3,5,8-12,15-16H,4,6-7H2,1H3,(H,22,25)(H,26,28)/t15-,16-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LAMKAOVXHIXULG-HOTGVXAUSA-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: PT01132, Orexin receptor type 2
Protein ID: PT02001, Orexin/Hypocretin receptor type 1