General Information of the Compound
| Compound ID |
CP0549248
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[4-[(2S)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-8-sulfonate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C38H35N5O6S2
|
||||||||||||||||||
| Molecular Weight |
721.861
|
||||||||||||||||||
| Canonical SMILES |
CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3ccncc23)cc1)C(=O)N1CCN(CC1)c1ccccc1)S(=O)(=O)c1cccc2cnccc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C38H35N5O6S2/c1-41(50(45,46)36-11-6-8-30-26-39-20-18-33(30)36)35(38(44)43-23-21-42(22-24-43)31-9-3-2-4-10-31)25-28-13-15-32(16-14-28)49-51(47,48)37-12-5-7-29-17-19-40-27-34(29)37/h2-20,26-27,35H,21-25H2,1H3/t35-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
UJVJCJBHGMYFFH-DHUJRADRSA-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