General Information of the Compound
| Compound ID |
CP0919238
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-{4-[4-((S)-2-Amino-5-guanidino-pentanoyl)-piperazine-1-carbonyl]-tetrahydro-pyran-4-yl}-2,4-dichloro-3-(2,4-dimethyl-quinolin-8-yloxymethyl)-benzenesulfonamide trifluoroacetate salt
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C36H45Cl2F3N8O8S
|
||||||||||||||||||
| Molecular Weight |
877.771
|
||||||||||||||||||
| Canonical SMILES |
Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCNC(=N)N)CC5)CCOCC4)c3Cl)c2n1.O=C(O)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C34H44Cl2N8O6S.C2HF3O2/c1-21-19-22(2)41-30-23(21)5-3-7-27(30)50-20-24-25(35)8-9-28(29(24)36)51(47,48)42-34(10-17-49-18-11-34)32(46)44-15-13-43(14-16-44)31(45)26(37)6-4-12-40-33(38)39;3-2(4,5)1(6)7/h3,5,7-9,19,26,42H,4,6,10-18,20,37H2,1-2H3,(H4,38,39,40);(H,6,7)/t26-;/m0./s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VRUFYTYBRFFYNQ-SNYZSRNZSA-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