General Information of the Compound
Compound ID
CP0540437
Compound Name
(4aS,5R,10bS)-9-(2-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
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Structure
Formula
C24H28ClNO2
Molecular Weight
397.946
Canonical SMILES
Clc1ccccc1Oc1ccc2N[C@H](C3CCCCC3)[C@@H]3CCCO[C@@H]3c2c1
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InChI
InChI=1S/C24H28ClNO2/c25-20-10-4-5-11-22(20)28-17-12-13-21-19(15-17)24-18(9-6-14-27-24)23(26-21)16-7-2-1-3-8-16/h4-5,10-13,15-16,18,23-24,26H,1-3,6-9,14H2/t18-,23+,24-/m0/s1
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InChIKey
WIUYYGQKVGTDQY-GLYQVZKVSA-N
Physicochemical Property
logP
6.9744
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
30.49
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
28

"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).

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PubChem ID
CID: 71655288
ChEMBL ID
CHEMBL2338767
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: PT01509, Sigma non-opioid intracellular receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 1000 nM
   TI
   LI
   LO
   TS