General Information of the Compound
Compound ID
CP0940912
Compound Name
(1R,2S,3S,5S)-methyl 8-(2-fluoroethyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
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Structure
Formula
C17H21F2NO2
Molecular Weight
309.356
Canonical SMILES
COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2CCF
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InChI
InChI=1S/C17H21F2NO2/c1-22-17(21)16-14(11-2-4-12(19)5-3-11)10-13-6-7-15(16)20(13)9-8-18/h2-5,13-16H,6-10H2,1H3/t13-,14+,15+,16-/m0/s1
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InChIKey
FPNSLRWYOLCRFD-JJXSEGSLSA-N
Physicochemical Property
logP
2.9047
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
29.54
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
22

"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: 57395127
ChEMBL ID
CHEMBL1944830
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 = 70.79 nM
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