General Information of the Compound
| Compound ID |
CP0460573
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[Bis-(4-benzyl-piperazin-1-yl)-amino]-1-[4-(3,5-bis-trifluoromethyl-benzyl)-2-(3,4-dichloro-phenyl)-piperazin-1-yl]-ethanone
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C43H47Cl2F6N7O
|
||||||||||||||||||
| Molecular Weight |
862.791
|
||||||||||||||||||
| Canonical SMILES |
FC(F)(F)c1cc(CN2CCN(C(C2)c2ccc(Cl)c(Cl)c2)C(=O)CN(N2CCN(Cc3ccccc3)CC2)N2CCN(Cc3ccccc3)CC2)cc(c1)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C43H47Cl2F6N7O/c44-38-12-11-35(25-39(38)45)40-30-54(29-34-23-36(42(46,47)48)26-37(24-34)43(49,50)51)17-22-57(40)41(59)31-58(55-18-13-52(14-19-55)27-32-7-3-1-4-8-32)56-20-15-53(16-21-56)28-33-9-5-2-6-10-33/h1-12,23-26,40H,13-22,27-31H2
Show/Hide
|
||||||||||||||||||
| InChIKey |
DLHLGXBLKOJKKI-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: PT01290, Substance-K receptor
Protein ID: PT01410, Substance-P receptor