General Information of the Compound
Compound ID
CP0394726
Compound Name
(1R,2S,3R,5R)-methyl 3-(3-fluoro-4-methylphenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylate
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Structure
Formula
C16H20FNO2
Molecular Weight
277.339
Canonical SMILES
COC(=O)[C@@H]1[C@H]2CC[C@H](C[C@H]1c1ccc(C)c(F)c1)N2
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InChI
InChI=1S/C16H20FNO2/c1-9-3-4-10(7-13(9)17)12-8-11-5-6-14(18-11)15(12)16(19)20-2/h3-4,7,11-12,14-15,18H,5-6,8H2,1-2H3/t11-,12+,14-,15+/m1/s1
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InChIKey
QDZIBQWKRRRXAL-OSRDXIQISA-N
Physicochemical Property
logP
2.53122
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
38.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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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PubChem ID
CID: 44431728
SID: 117686791
ChEMBL ID
CHEMBL391864
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 = 6.42 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 = 1.78 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 = 42.8 nM
   TI
   LI
   LO
   TS