General Information of the Compound
| Compound ID |
CP0917488
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2,4-Dichloro-N-{4-[4-(5-dimethylamino-pentanoyl)-piperazine-1-carbonyl]-tetrahydro-pyran-4-yl}-3-(2,4-dimethyl-quinolin-8-yloxymethyl)-benzenesulfonamide trifluoroacetate salt
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C37H46Cl2F3N5O8S
|
||||||||||||||||||
| Molecular Weight |
848.769
|
||||||||||||||||||
| Canonical SMILES |
Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCCN(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C(O)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C35H45Cl2N5O6S.C2HF3O2/c1-24-22-25(2)38-33-26(24)8-7-9-29(33)48-23-27-28(36)11-12-30(32(27)37)49(45,46)39-35(13-20-47-21-14-35)34(44)42-18-16-41(17-19-42)31(43)10-5-6-15-40(3)4;3-2(4,5)1(6)7/h7-9,11-12,22,39H,5-6,10,13-21,23H2,1-4H3;(H,6,7)
Show/Hide
|
||||||||||||||||||
| InChIKey |
MJFLFXGBXCYYBE-UHFFFAOYSA-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
Protein ID: PT01032, B1 bradykinin receptor
Protein ID: PT02392, B2 bradykinin receptor