General Information of the Compound
| Compound ID |
CP0398237
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-cyclohexylethanone
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C27H31ClN2O
|
||||||||||||||||||
| Molecular Weight |
435.011
|
||||||||||||||||||
| Canonical SMILES |
Clc1ccc2c(CCc3cccnc3C2=C2CCN(CC2)C(=O)CC2CCCCC2)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C27H31ClN2O/c28-23-10-11-24-22(18-23)9-8-21-7-4-14-29-27(21)26(24)20-12-15-30(16-13-20)25(31)17-19-5-2-1-3-6-19/h4,7,10-11,14,18-19H,1-3,5-6,8-9,12-13,15-17H2
Show/Hide
|
||||||||||||||||||
| InChIKey |
YSJZQHPNURRVLN-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: PT06208, Sodium-dependent neutral amino acid transporter B(0)AT2