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 |
"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 | |||||||||||||||||||
ChEMBL ID |
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
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Protein ID: PT00871, Sodium-dependent serotonin transporter