General Information of the Compound
Compound ID
CP0916056
Compound Name
(1R,2S,3S,5S)-methyl 3-(4-ethyl-3-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
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Structure
Formula
C17H22INO2
Molecular Weight
399.272
Canonical SMILES
CCc1ccc([C@H]2C[C@@H]3CC[C@@H](N3)[C@H]2C(=O)OC)cc1I
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InChI
InChI=1S/C17H22INO2/c1-3-10-4-5-11(8-14(10)18)13-9-12-6-7-15(19-12)16(13)17(20)21-2/h4-5,8,12-13,15-16,19H,3,6-7,9H2,1-2H3/t12-,13+,15+,16-/m0/s1
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InChIKey
BSMPOYNWUIFFDN-XNISGKROSA-N
Physicochemical Property
logP
3.2507
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
38.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
21

"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: 9801045
SID: 14756978
ChEMBL ID
CHEMBL1944978
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 = 263.03 nM
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