General Information of the Compound
Compound ID
CP0207579
Compound Name
(R)-11-(2,6-Dimethoxy-phenyl)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
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Structure
Formula
C25H25NO2
Molecular Weight
371.48
Canonical SMILES
COc1cccc(OC)c1-c1cccc2C[C@H]3N(C)CCc4cccc(c34)-c12
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InChI
InChI=1S/C25H25NO2/c1-26-14-13-16-7-4-9-18-23-17(15-20(26)24(16)18)8-5-10-19(23)25-21(27-2)11-6-12-22(25)28-3/h4-12,20H,13-15H2,1-3H3/t20-/m1/s1
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InChIKey
CCSCYJFJDDPPKK-HXUWFJFHSA-N
Physicochemical Property
logP
5.1229
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
21.7
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
28

"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: 10571274
SID: 15599324
ChEMBL ID
CHEMBL283065
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: PT00819, 5-hydroxytryptamine receptor 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 554 nM
   TI
   LI
   LO
   TS
Protein ID: PT01746, 5-hydroxytryptamine receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 13 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 12.59 nM
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000041 LTK- Mus musculus (Mouse)  1
1
Ki = 2030 nM
   TI
   LI
   LO
   TS