General Information of the Compound
| Compound ID |
CP0497801
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3R)-1-(3-chloro-5-oxospiro[benzo[b][1]benzoxepine-6,3'-cyclopentane]-1'-yl)piperidine-3-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C24H24ClNO4
|
||||||||||||||||||
| Molecular Weight |
425.912
|
||||||||||||||||||
| Canonical SMILES |
OC(=O)[C@@H]1CCCN(C1)C1CCC2(C1)c1ccccc1Oc1ccc(Cl)cc1C2=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C24H24ClNO4/c25-16-7-8-20-18(12-16)22(27)24(19-5-1-2-6-21(19)30-20)10-9-17(13-24)26-11-3-4-15(14-26)23(28)29/h1-2,5-8,12,15,17H,3-4,9-11,13-14H2,(H,28,29)/t15-,17?,24?/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
AOSLQNBDHSOLAE-HAQQTFLXSA-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: PT00825, 5-hydroxytryptamine receptor 2A
Protein ID: PT01019, 5-hydroxytryptamine receptor 2B
Protein ID: PT01206, Histamine H1 receptor