General Information of the Compound
Compound ID
CP0476505
Compound Name
1-[2-(5-benzhydryltetrazol-1-yl)ethyl]-4-benzylpiperazine
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Structure
Formula
C27H30N6
Molecular Weight
438.579
Canonical SMILES
C(Cn1nnnc1C(c1ccccc1)c1ccccc1)N1CCN(Cc2ccccc2)CC1
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InChI
InChI=1S/C27H30N6/c1-4-10-23(11-5-1)22-32-18-16-31(17-19-32)20-21-33-27(28-29-30-33)26(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,26H,16-22H2
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InChIKey
GXNHZZZWVGGZPO-UHFFFAOYSA-N
Physicochemical Property
logP
3.6711
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
50.08
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 137654323
ChEMBL ID
CHEMBL4095430
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 = 2289 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 = 4218 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 > 10000 nM
   TI
   LI
   LO
   TS