General Information of the Compound
Compound ID
CP0341634
Compound Name
2-methoxy-N,N,6-trimethyl-1-prop-2-enoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-amine
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Structure
Formula
C23H28N2O2
Molecular Weight
364.489
Canonical SMILES
COc1cc2CCN(C)C3Cc4ccc(cc4-c(c1OCC=C)c23)N(C)C
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InChI
InChI=1S/C23H28N2O2/c1-6-11-27-23-20(26-5)13-16-9-10-25(4)19-12-15-7-8-17(24(2)3)14-18(15)22(23)21(16)19/h6-8,13-14,19H,1,9-12H2,2-5H3
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InChIKey
MGBWCKIKJLOGGK-UHFFFAOYSA-N
Physicochemical Property
logP
4.0781
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
24.94
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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: 156019563
ChEMBL ID
CHEMBL4646172
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: PT01354, 5-hydroxytryptamine receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 102 nM
   TI
   LI
   LO
   TS
Protein ID: PT00941, 5-hydroxytryptamine receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 309 nM
   TI
   LI
   LO
   TS