General Information of the Compound
| Compound ID |
CP0896096
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-(4-(3-(azepan-1-yl)propoxy)phenyl)-4-(2,4-difluorobenzoyl)piperazin-2-one formic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C27H33F2N3O5
|
||||||||||||||||||
| Molecular Weight |
517.573
|
||||||||||||||||||
| Canonical SMILES |
O=C(c1ccc(F)cc1F)N1CCN(c2ccc(OCCCN3CCCCCC3)cc2)C(=O)C1.O=CO
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C26H31F2N3O3.CH2O2/c27-20-6-11-23(24(28)18-20)26(33)30-15-16-31(25(32)19-30)21-7-9-22(10-8-21)34-17-5-14-29-12-3-1-2-4-13-29;2-1-3/h6-11,18H,1-5,12-17,19H2;1H,(H,2,3)
Show/Hide
|
||||||||||||||||||
| InChIKey |
FOCPBTUUAJZSNL-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: PT01206, Histamine H1 receptor
Protein ID: PT01194, Histamine H3 receptor
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2