General Information of the Compound
Compound ID
CP0335060
Compound Name
methyl (1R,2S,3S,5S)-3-(4-methylphenyl)-8-[(Z)-4,4,4-trifluoro-2-iodobut-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
    Show/Hide
Structure
Formula
C20H23F3INO2
Molecular Weight
493.307
Canonical SMILES
COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C(I)=C\C(F)(F)F
    Show/Hide
InChI
InChI=1S/C20H23F3INO2/c1-12-3-5-13(6-4-12)16-9-15-7-8-17(18(16)19(26)27-2)25(15)11-14(24)10-20(21,22)23/h3-6,10,15-18H,7-9,11H2,1-2H3/b14-10-/t15-,16+,17+,18-/m0/s1
    Show/Hide
InChIKey
RYXJNKOIIVLWKR-ANDHVUINSA-N
Physicochemical Property
logP
4.98572
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
29.54
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
27

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 57391709
ChEMBL ID
CHEMBL1947088
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 = 0.87 nM
   TI
   LI
   LO
   TS
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 188 nM
   TI
   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 1000 nM
   TI
   LI
   LO
   TS