General Information of the Compound
Compound ID
CP0418701
Compound Name
(1-(2-(Azepan-1-yl)ethyl)-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
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Structure
Formula
C24H34N2O
Molecular Weight
366.549
Canonical SMILES
CC1(C)C(C(=O)c2cn(CCN3CCCCCC3)c3ccccc23)C1(C)C
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InChI
InChI=1S/C24H34N2O/c1-23(2)22(24(23,3)4)21(27)19-17-26(20-12-8-7-11-18(19)20)16-15-25-13-9-5-6-10-14-25/h7-8,11-12,17,22H,5-6,9-10,13-16H2,1-4H3
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InChIKey
LVQLXZWACOKCSL-UHFFFAOYSA-N
Physicochemical Property
logP
5.3822
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
25.24
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
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: 11537904
SID: 16639998
ChEMBL ID
CHEMBL571559
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: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 1020 nM
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