General Information of the Compound
Compound ID
CP0546024
Compound Name
(R)-4-isobutyl-6,6a,7,8,9,10-hexahydro-5H- pyrazino[1,2-a][1,8]naphthyridine
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Structure
Formula
C15H23N3
Molecular Weight
245.37
Canonical SMILES
CC(C)Cc1ccnc2N3CCNC[C@H]3CCc12
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InChI
InChI=1S/C15H23N3/c1-11(2)9-12-5-6-17-15-14(12)4-3-13-10-16-7-8-18(13)15/h5-6,11,13,16H,3-4,7-10H2,1-2H3/t13-/m1/s1
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InChIKey
FFLMKLHRNAKIDD-CYBMUJFWSA-N
Physicochemical Property
logP
2.0045
Rotatable Bonds
2
Heavy Atom Count
18
Polar Areas
28.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
18

"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: 134265727
ChEMBL ID
CHEMBL4777852
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)  1
1
Ki = 25.12 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 = 316.23 nM
   TI
   LI
   LO
   TS
2
Ki = 31.62 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 = 0.3981 nM
   TI
   LI
   LO
   TS
2
Ki = 0.631 nM
   TI
   LI
   LO
   TS