General Information of the Compound
Compound ID
CP0230614
Compound Name
4-(2-{3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indol-1-yl}ethyl)morpholine
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Synonyms
(1-(2-morpholin-4-yl-ethyl)-1H-indol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
(1-(2-morpholinoethyl)-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
5N69DXA53Z
895155-26-7
A 796260
A-796,260
A-796260
A796260
AJ-65531
AKOS015999103
ANW-44204
AS-19178
AX8228482
BDBM21311
CHEMBL262865
CTK8B4187
J3.566.431I
KB-74376
MolPort-023-278-969
Morpholino-ethyl analogue, 32
SCHEMBL2076954
ST24020055
TC-132949
UNII-5N69DXA53Z
X5014
ZCFHOMLAFTWDFM-UHFFFAOYSA-N
ZINC14975818
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Structure
Formula
C22H30N2O2
Molecular Weight
354.494
Canonical SMILES
CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)C1(C)C
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InChI
InChI=1S/C22H30N2O2/c1-21(2)20(22(21,3)4)19(25)17-15-24(18-8-6-5-7-16(17)18)10-9-23-11-13-26-14-12-23/h5-8,15,20H,9-14H2,1-4H3
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InChIKey
ZCFHOMLAFTWDFM-UHFFFAOYSA-N
Physicochemical Property
logP
3.8384
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
34.47
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 11584525
SID: 17155420
ChEMBL ID
CHEMBL262865
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 811 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 330 nM
2 Ki = 845 nM
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  4
1
EC50 = 0.52 nM
   TI
   LI
   LO
   TS
2
EC50 = 14 nM
   TI
   LI
   LO
   TS
3
EC50 = 16 nM
   TI
   LI
   LO
   TS
4
Ki = 4.365 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.77 nM
2 Ki = 4.4 nM
Clinical Information about the Compound
Drug 1 ( A-796260 )
Drug Name A-796260
Indication
Pain
Investigative
Target(s)
Cannabinoid receptor 1 (CB1)
Inhibitor
Cannabinoid receptor 2 (CB2)
Inhibitor