General Information of the Compound
| Compound ID |
CP0551022
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US9029370, 105
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C21H18ClN5O2
|
||||||||||||||||||
| Molecular Weight |
407.861
|
||||||||||||||||||
| Canonical SMILES |
Clc1cc(NC(=O)c2cnn(c2)-c2ccc(cc2)C#N)ccc1[C@H]1CNCCO1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C21H18ClN5O2/c22-19-9-16(3-6-18(19)20-12-24-7-8-29-20)26-21(28)15-11-25-27(13-15)17-4-1-14(10-23)2-5-17/h1-6,9,11,13,20,24H,7-8,12H2,(H,26,28)/t20-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ULKJESYETCBECN-HXUWFJFHSA-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: PT03501, Trace amine-associated receptor 1
Protein ID: PT03226, Trace amine-associated receptor 1