General Information of the Compound
| Compound ID |
CP0847138
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-{4-[2,4-Dichloro-3-(2,4-dimethyl-quinolin-8-yloxymethyl)-benzenesulfonylamino]-tetrahydro-pyran-4-carbonyl}-3-aza-6-azonia-spiro[5.5]undecane trifluoroacetate salt
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C35H41Cl2F3N4O7S
|
||||||||||||||||||
| Molecular Weight |
789.701
|
||||||||||||||||||
| Canonical SMILES |
Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+]6(CCCCC6)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C33H41Cl2N4O5S.C2HF3O2/c1-23-21-24(2)36-31-25(23)7-6-8-28(31)44-22-26-27(34)9-10-29(30(26)35)45(41,42)37-33(11-19-43-20-12-33)32(40)38-13-17-39(18-14-38)15-4-3-5-16-39;3-2(4,5)1(6)7/h6-10,21,37H,3-5,11-20,22H2,1-2H3;(H,6,7)/q+1;/p-1
Show/Hide
|
||||||||||||||||||
| InChIKey |
GGTOBIZIDZXHKA-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 | |||||||||||||||||||
| 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