General Information of the Compound
Compound ID
CP0893233
Compound Name
(1S,2S,3S,5R)-isopropyl 3-(bis(4-fluorophenyl)methoxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
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Structure
Formula
C25H29F2NO3
Molecular Weight
429.507
Canonical SMILES
CC(C)OC(=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/C25H29F2NO3/c1-15(2)30-25(29)23-21-13-12-20(28(21)3)14-22(23)31-24(16-4-8-18(26)9-5-16)17-6-10-19(27)11-7-17/h4-11,15,20-24H,12-14H2,1-3H3/t20-,21+,22+,23+/m1/s1
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InChIKey
VQGZQBKAHKWBNQ-LDVJMBRRSA-N
Physicochemical Property
logP
4.8737
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
38.77
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 11102046
SID: 16174495
ChEMBL ID
CHEMBL1945127
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 = 30.9 nM
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