General Information of the Compound
Compound ID
CP0438140
Compound Name
3-(3,4-Diacetyl-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
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Structure
Formula
C20H23NO4
Molecular Weight
341.407
Canonical SMILES
COC(=O)C1=C(CC2CCC1N2C)c1ccc(C(C)=O)c(c1)C(C)=O
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InChI
InChI=1S/C20H23NO4/c1-11(22)15-7-5-13(9-16(15)12(2)23)17-10-14-6-8-18(21(14)3)19(17)20(24)25-4/h5,7,9,14,18H,6,8,10H2,1-4H3
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InChIKey
WIQKRMGNDCWEGO-UHFFFAOYSA-N
Physicochemical Property
logP
2.8849
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
63.68
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 44354020
ChEMBL ID
CHEMBL335165
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: PT00884, Sodium-dependent dopamine transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS