General Information of the Compound
Compound ID
CP0481549
Compound Name
(6aS)-9-[(4-bromophenyl)methoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
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Structure
Formula
C27H28BrNO4
Molecular Weight
510.428
Canonical SMILES
COc1cc-2c(C[C@@H]3N(C)CCc4cc(OC)c(OC)c-2c34)cc1OCc1ccc(Br)cc1
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InChI
InChI=1S/C27H28BrNO4/c1-29-10-9-17-12-24(31-3)27(32-4)26-20-14-22(30-2)23(13-18(20)11-21(29)25(17)26)33-15-16-5-7-19(28)8-6-16/h5-8,12-14,21H,9-11,15H2,1-4H3/t21-/m0/s1
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InChIKey
UXLPSYHSQXWFAK-NRFANRHFSA-N
Physicochemical Property
logP
5.806
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
40.16
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 122178711
ChEMBL ID
CHEMBL3581256
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 = 102 nM
   TI
   LI
   LO
   TS
Protein ID: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
Ki = 418 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 418 nM
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 = 54 nM
   TI
   LI
   LO
   TS