General Information of the Compound
| Compound ID |
CP0402236
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-[(R)-2-(3,4-Dichloro-phenyl)-4-(3,5-dimethyl-benzoyl)-piperazin-1-yl]-2-[1-(1H-pyrrol-3-ylmethyl)-piperidin-4-ylamino]-ethanone
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C31H37Cl2N5O2
|
||||||||||||||||||
| Molecular Weight |
582.576
|
||||||||||||||||||
| Canonical SMILES |
Cc1cc(C)cc(c1)C(=O)N1CCN([C@@H](C1)c1ccc(Cl)c(Cl)c1)C(=O)CNC1CCN(Cc2cc[nH]c2)CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C31H37Cl2N5O2/c1-21-13-22(2)15-25(14-21)31(40)37-11-12-38(29(20-37)24-3-4-27(32)28(33)16-24)30(39)18-35-26-6-9-36(10-7-26)19-23-5-8-34-17-23/h3-5,8,13-17,26,29,34-35H,6-7,9-12,18-20H2,1-2H3/t29-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KIZBDFRCUJNMND-LJAQVGFWSA-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