General Information of the Compound
Compound ID
CP0441077
Compound Name
1-(heptoxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
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Structure
Formula
C26H29NO3
Molecular Weight
403.522
Canonical SMILES
CCCCCCCOCC12C3C(C(c4ccccc14)c1ccccc21)C(=O)NC3=O
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InChI
InChI=1S/C26H29NO3/c1-2-3-4-5-10-15-30-16-26-19-13-8-6-11-17(19)21(18-12-7-9-14-20(18)26)22-23(26)25(29)27-24(22)28/h6-9,11-14,21-23H,2-5,10,15-16H2,1H3,(H,27,28,29)
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InChIKey
GJAXQWMETRTSDF-UHFFFAOYSA-N
Physicochemical Property
logP
4.3074
Rotatable Bonds
8
Heavy Atom Count
30
Polar Areas
55.4
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 155551511
ChEMBL ID
CHEMBL4541878
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
IC50 > 10000 nM
   TI
   LI
   LO
   TS
2
Ki > 10000 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 = 900 nM
   TI
   LI
   LO
   TS
2
Ki = 230 nM
   TI
   LI
   LO
   TS