General Information of the Compound
Compound ID
CP0200883
Compound Name
6-Methoxy-5-(2-morpholin-4-yl-ethyl)-2-(1,3,3-trimethyl-bicyclo[2.2.1]hept-2-yl)-2,5-dihydro-pyrido[4,3-b]indol-1-one
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Structure
Formula
C28H37N3O3
Molecular Weight
463.622
Canonical SMILES
COc1cccc2c1n(CCN1CCOCC1)c1ccn([C@H]3[C@@]4(C)CC[C@H](C4)C3(C)C)c(=O)c21
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InChI
InChI=1S/C28H37N3O3/c1-27(2)19-8-10-28(3,18-19)26(27)31-11-9-21-23(25(31)32)20-6-5-7-22(33-4)24(20)30(21)13-12-29-14-16-34-17-15-29/h5-7,9,11,19,26H,8,10,12-18H2,1-4H3/t19-,26-,28+/m1/s1
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InChIKey
QYOXVDHZVYJTMY-YPLOMLCWSA-N
Physicochemical Property
logP
4.6843
Rotatable Bonds
5
Heavy Atom Count
34
Polar Areas
48.63
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 9956047
SID: 16126626
ChEMBL ID
CHEMBL527031
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
Ki = 16 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 16 nM
2 Ki = 16.4 nM
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 1 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 1 nM