General Information of the Compound
Compound ID
CP0425230
Compound Name
1-[3-[1-[2-(4-benzylpiperidin-1-yl)ethyl]tetrazol-5-yl]phenyl]ethanone
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Structure
Formula
C23H27N5O
Molecular Weight
389.503
Canonical SMILES
CC(=O)c1cccc(c1)-c1nnnn1CCN1CCC(Cc2ccccc2)CC1
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InChI
InChI=1S/C23H27N5O/c1-18(29)21-8-5-9-22(17-21)23-24-25-26-28(23)15-14-27-12-10-20(11-13-27)16-19-6-3-2-4-7-19/h2-9,17,20H,10-16H2,1H3
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InChIKey
DWFZYLFXZNEFKG-UHFFFAOYSA-N
Physicochemical Property
logP
3.4974
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
63.91
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
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: 137641034
ChEMBL ID
CHEMBL4074417
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
IC50 = 14600 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
IC50 = 3080 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
IC50 = 4050 nM
   TI
   LI
   LO
   TS