General Information of the Compound
| Compound ID |
CP0571299
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
sodium;6-[3-[(4-cyanonaphthalen-1-yl)amino]pyridin-4-yl]sulfanylhexanoate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C22H20N3NaO2S
|
||||||||||||||||||
| Molecular Weight |
413.478
|
||||||||||||||||||
| Canonical SMILES |
[Na+].[O-]C(=O)CCCCCSc1ccncc1Nc1ccc(C#N)c2ccccc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H21N3O2S.Na/c23-14-16-9-10-19(18-7-4-3-6-17(16)18)25-20-15-24-12-11-21(20)28-13-5-1-2-8-22(26)27;/h3-4,6-7,9-12,15,25H,1-2,5,8,13H2,(H,26,27);/q;+1/p-1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KLVPBJCZZIDJND-UHFFFAOYSA-M
|
||||||||||||||||||
| 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 | |||||||||||||||||||
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