General Information of the Compound
Compound ID
CP0149320
Compound Name
[7-hydroxy-1-(oxan-4-ylmethyl)indol-3-yl]-(4-methoxyphenyl)methanone
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Structure
Formula
C22H23NO4
Molecular Weight
365.429
Canonical SMILES
COc1ccc(cc1)C(=O)c1cn(CC2CCOCC2)c2c(O)cccc12
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InChI
InChI=1S/C22H23NO4/c1-26-17-7-5-16(6-8-17)22(25)19-14-23(13-15-9-11-27-12-10-15)21-18(19)3-2-4-20(21)24/h2-8,14-15,24H,9-13H2,1H3
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InChIKey
SXDMYMPKIVFCAN-UHFFFAOYSA-N
Physicochemical Property
logP
4.0131
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
60.69
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 145979528
ChEMBL ID
CHEMBL4282604
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: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 632.5 nM
   TI
   LI
   LO
   TS
2
Ki = 3583 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 271.7 nM
   TI
   LI
   LO
   TS
2
Ki = 53.9 nM
   TI
   LI
   LO
   TS