General Information of the Compound
Compound ID
CP0460619
Compound Name
1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-pyridin-2-ylpiperazine
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Structure
Formula
C26H29N7
Molecular Weight
439.567
Canonical SMILES
C(CN1CCN(CC1)c1ccccn1)Cn1nnnc1C(c1ccccc1)c1ccccc1
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InChI
InChI=1S/C26H29N7/c1-3-10-22(11-4-1)25(23-12-5-2-6-13-23)26-28-29-30-33(26)17-9-16-31-18-20-32(21-19-31)24-14-7-8-15-27-24/h1-8,10-15,25H,9,16-21H2
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InChIKey
QFPZKBZNFARHAZ-UHFFFAOYSA-N
Physicochemical Property
logP
3.4606
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
62.97
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
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: 155524550
ChEMBL ID
CHEMBL4456619
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 = 1430 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 = 920 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