General Information of the Compound
Compound ID
CP0439270
Compound Name
(1R,2S,3S,5S)-3-(4-chlorophenyl)-2-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-8-methyl-8-azabicyclo[3.2.1]octane
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Synonyms
(1R-(exo,exo))-8-Methyl-3-phenyl-8-azabicyclo(3.2.1)octane-2-carboxylic acid methyl ester
2beta-Carbomethoxy-3beta-phenyltropane
2beta-carbomethoxy-3beta-phenyl trop
50372-80-0
8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 8-methyl-3-phenyl-, methyl ester, (1R-(exo,exo))-
AC1L56C5
AH3LC885W8
AKOS027446315
BDBM22396
BDBM50260903
CHEMBL390742
CHEMBL494786
OMBOXYLBBHNWHL-YJNKXOJESA-N
SCHEMBL729026
UNII-AH3LC885W8
WIN 350650-2
WIN-35065
ZINC5996016
troparil, 1R-(exo,exo)-isomer
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Structure
Formula
C16H21NO2
Molecular Weight
259.349
Canonical SMILES
COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccccc1)N2C
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InChI
InChI=1S/C16H21NO2/c1-17-12-8-9-14(17)15(16(18)19-2)13(10-12)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14+,15-/m0/s1
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InChIKey
OMBOXYLBBHNWHL-YJNKXOJESA-N
CAS
50372-80-0
Physicochemical Property
logP
2.4259
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
29.54
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
19

"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: 170832
SID: 15416989
ChEMBL ID
CHEMBL390742
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 33.11 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( WIN-35065 )
Drug Name WIN-35065
Target(s)
Serotonin transporter (SERT)
 Target Info 
Inhibitor
Dopamine transporter (DAT)
 Target Info 
Inhibitor