General Information of the Compound
Compound ID
CP0922761
Compound Name
(1S,2S,3S,5R)-methyl 3-(bis(4-fluorophenyl)methoxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
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Structure
Formula
C23H25F2NO3
Molecular Weight
401.453
Canonical SMILES
COC(=O)[C@@H]1[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H]2CC[C@@H]1N2C
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InChI
InChI=1S/C23H25F2NO3/c1-26-18-11-12-19(26)21(23(27)28-2)20(13-18)29-22(14-3-7-16(24)8-4-14)15-5-9-17(25)10-6-15/h3-10,18-22H,11-13H2,1-2H3/t18-,19+,20+,21+/m1/s1
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InChIKey
XSYGBVSQKPLETJ-ANULTFPQSA-N
CAS
156774-35-5
Physicochemical Property
logP
4.0951
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
38.77
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 190851
SID: 15253712
ChEMBL ID
CHEMBL1945126
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 = 13.49 nM
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