General Information of the Compound
Compound ID
CP0135103
Compound Name
3-[[4,4-dimethyl-7-(2-methyloctan-2-yl)-1H-chromeno[4,3-c]pyrazol-9-yl]oxy]propan-1-ol
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Structure
Formula
C24H36N2O3
Molecular Weight
400.563
Canonical SMILES
CCCCCCC(C)(C)c1cc(OCCCO)c2-c3[nH]ncc3C(C)(C)Oc2c1
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InChI
InChI=1S/C24H36N2O3/c1-6-7-8-9-11-23(2,3)17-14-19(28-13-10-12-27)21-20(15-17)29-24(4,5)18-16-25-26-22(18)21/h14-16,27H,6-13H2,1-5H3,(H,25,26)
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InChIKey
PLFOXXLWAYUPME-UHFFFAOYSA-N
Physicochemical Property
logP
5.7134
Rotatable Bonds
10
Heavy Atom Count
29
Polar Areas
67.37
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 155515668
ChEMBL ID
CHEMBL4441832
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
CL000065 HEK293-EBNA Homo sapiens (Human)  1
1
Ki = 450.4 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)  1
1
Ki = 26 nM
   TI
   LI
   LO
   TS