General Information of the Compound
Compound ID
CP0916054
Compound Name
(1R,2S,3S,5S)-methyl 3-(3-iodo-4-isopropylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
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Structure
Formula
C19H26INO2
Molecular Weight
427.326
Canonical SMILES
COC(=O)[C@H]1[C@@H](c2ccc(C(C)C)c(I)c2)C[C@@H]2CC[C@H]1N2C
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InChI
InChI=1S/C19H26INO2/c1-11(2)14-7-5-12(9-16(14)20)15-10-13-6-8-17(21(13)3)18(15)19(22)23-4/h5,7,9,11,13,15,17-18H,6,8,10H2,1-4H3/t13-,15+,17+,18-/m0/s1
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InChIKey
OPYJLQBLPXEIHM-NZPGVSJUSA-N
Physicochemical Property
logP
4.1539
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
29.54
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 10598567
SID: 15627875
ChEMBL ID
CHEMBL1944975
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 = 501.19 nM
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