General Information of the Compound
| Compound ID |
CP0917487
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
7-(4-(4-(2,4-dichloro-3-((2,4-dimethylquinolin-8-yloxy)methyl)phenylsulfonamido)tetrahydro-2H-pyran-4-carbonyl)piperazin-1-yl)-N,N,N-trimethyl-7-oxoheptan-1-aminium trifluoroacetate salt
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C40H52Cl2F3N5O8S
|
||||||||||||||||||
| Molecular Weight |
890.85
|
||||||||||||||||||
| Canonical SMILES |
Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C38H52Cl2N5O6S.C2HF3O2/c1-27-25-28(2)41-36-29(27)11-10-12-32(36)51-26-30-31(39)14-15-33(35(30)40)52(48,49)42-38(16-23-50-24-17-38)37(47)44-20-18-43(19-21-44)34(46)13-8-6-7-9-22-45(3,4)5;3-2(4,5)1(6)7/h10-12,14-15,25,42H,6-9,13,16-24,26H2,1-5H3;(H,6,7)/q+1;/p-1
Show/Hide
|
||||||||||||||||||
| InChIKey |
RDUGYQQEXNRCGC-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