General Information of the Compound
Compound ID
CP0537711
Compound Name
(4aR)-7-(3,3,3-trifluoropropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
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Formula
C15H19F3N2
Molecular Weight
284.325
Canonical SMILES
FC(F)(F)CCc1cccc2N3CCNC[C@H]3CCc12
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InChI
InChI=1S/C15H19F3N2/c16-15(17,18)7-6-11-2-1-3-14-13(11)5-4-12-10-19-8-9-20(12)14/h1-3,12,19H,4-10H2/t12-/m1/s1
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InChIKey
GWBANSGBBGLJLN-GFCCVEGCSA-N
Physicochemical Property
logP
2.9059
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
15.27
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
20

"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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ChEMBL ID
CHEMBL4757718
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: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 1000 nM
   TI
   LI
   LO
   TS
2
Ki = 19.95 nM
   TI
   LI
   LO
   TS
Protein ID: PT01019, 5-hydroxytryptamine receptor 2B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 3162.28 nM
   TI
   LI
   LO
   TS
2
Ki = 100 nM
   TI
   LI
   LO
   TS
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 3.162 nM
   TI
   LI
   LO
   TS
2
Ki = 1.995 nM
   TI
   LI
   LO
   TS