General Information of the Compound
Compound ID
CP0930643
Compound Name
(1R,2S,3S,5S)-methyl 3-(4-chlorophenyl)-8-(4-fluorobut-2-enyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
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Structure
Formula
C19H23ClFNO2
Molecular Weight
351.849
Canonical SMILES
COC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C/C=C/CF
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InChI
InChI=1S/C19H23ClFNO2/c1-24-19(23)18-16(13-4-6-14(20)7-5-13)12-15-8-9-17(18)22(15)11-3-2-10-21/h2-7,15-18H,8-12H2,1H3/b3-2+/t15-,16+,17+,18-/m0/s1
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InChIKey
LMVDJMCDHZLBFE-MBHMRJJTSA-N
Physicochemical Property
logP
3.9752
Rotatable Bonds
5
Heavy Atom Count
24
Polar Areas
29.54
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
24

"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: 57393445
ChEMBL ID
CHEMBL1947099
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 = 0.6026 nM
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