General Information of the Compound
Compound ID
CP0540785
Compound Name
1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(2-methoxyphenyl)piperazine
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Structure
Formula
C28H32N6O
Molecular Weight
468.605
Canonical SMILES
COc1ccccc1N1CCN(CCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
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InChI
InChI=1S/C28H32N6O/c1-35-26-16-9-8-15-25(26)33-21-19-32(20-22-33)17-10-18-34-28(29-30-31-34)27(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-9,11-16,27H,10,17-22H2,1H3
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InChIKey
HVOHLUNNYMNOQY-UHFFFAOYSA-N
Physicochemical Property
logP
4.0742
Rotatable Bonds
9
Heavy Atom Count
35
Polar Areas
59.31
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
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: 132578504
ChEMBL ID
CHEMBL4579759
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 = 1040 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 = 500 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