General Information of the Compound
Compound ID
CP0482667
Compound Name
1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(2,6-dimethylphenyl)piperazine
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Structure
Formula
C29H34N6
Molecular Weight
466.633
Canonical SMILES
Cc1cccc(C)c1N1CCN(CCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
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InChI
InChI=1S/C29H34N6/c1-23-11-9-12-24(2)28(23)34-21-19-33(20-22-34)17-10-18-35-29(30-31-32-35)27(25-13-5-3-6-14-25)26-15-7-4-8-16-26/h3-9,11-16,27H,10,17-22H2,1-2H3
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InChIKey
BSDVYWZICLTEPH-UHFFFAOYSA-N
Physicochemical Property
logP
4.68244
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
50.08
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
35

"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: 155558122
ChEMBL ID
CHEMBL4559266
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 = 3720 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 = 1720 nM
   TI
   LI
   LO
   TS