General Information of the Compound
| Compound ID |
CP0853853
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
9-(4-(2,4-Dichloro-3-((2,4-dimethylquinolin-8-yloxy)methyl)phenylsulfonamido)tetrahydro-2H-pyran-4-carbonyl)-3,3-dimethyl-9-aza-3,6-diazoniaspiro[5.5]undecane trifluoroacetate salt
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C38H45Cl2F6N5O9S
|
||||||||||||||||||
| Molecular Weight |
932.765
|
||||||||||||||||||
| Canonical SMILES |
Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+]6(CC5)CC[N+](C)(C)CC6)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C34H45Cl2N5O5S.2C2HF3O2/c1-24-22-25(2)37-32-26(24)6-5-7-29(32)46-23-27-28(35)8-9-30(31(27)36)47(43,44)38-34(10-20-45-21-11-34)33(42)39-12-14-41(15-13-39)18-16-40(3,4)17-19-41;2*3-2(4,5)1(6)7/h5-9,22,38H,10-21,23H2,1-4H3;2*(H,6,7)/q+2;;/p-2
Show/Hide
|
||||||||||||||||||
| InChIKey |
SFFYVRPLWQGRDX-UHFFFAOYSA-L
|
||||||||||||||||||
| 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: PT01032, B1 bradykinin receptor
Protein ID: PT02392, B2 bradykinin receptor