General Information of the Compound
Compound ID
CP0460618
Compound Name
1-[2-(5-benzhydryltetrazol-1-yl)ethyl]-4-(4-chlorophenyl)piperazine
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Structure
Formula
C26H27ClN6
Molecular Weight
458.997
Canonical SMILES
Clc1ccc(cc1)N1CCN(CCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
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InChI
InChI=1S/C26H27ClN6/c27-23-11-13-24(14-12-23)32-18-15-31(16-19-32)17-20-33-26(28-29-30-33)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,25H,15-20H2
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InChIKey
FKDXEVQWZJEIRQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.3289
Rotatable Bonds
7
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: 155535629
ChEMBL ID
CHEMBL4472139
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 > 10000 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 > 10000 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