General Information of the Compound
Compound ID
CP0451709
Compound Name
1-[4-(5-benzhydryltetrazol-1-yl)butyl]-4-(2-phenylethyl)piperazine
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Structure
Formula
C30H36N6
Molecular Weight
480.66
Canonical SMILES
C(CCn1nnnc1C(c1ccccc1)c1ccccc1)CN1CCN(CCc2ccccc2)CC1
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InChI
InChI=1S/C30H36N6/c1-4-12-26(13-5-1)18-21-35-24-22-34(23-25-35)19-10-11-20-36-30(31-32-33-36)29(27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-9,12-17,29H,10-11,18-25H2
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InChIKey
ZEIBSGCMGHPJJP-UHFFFAOYSA-N
Physicochemical Property
logP
4.4938
Rotatable Bonds
11
Heavy Atom Count
36
Polar Areas
50.08
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
36

"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: 137646230
ChEMBL ID
CHEMBL4081753
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 = 608 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 = 329 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 = 8000 nM
   TI
   LI
   LO
   TS