General Information of the Compound
Compound ID
CP0485856
Compound Name
1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-bromophenyl)piperazine
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Structure
Formula
C27H29BrN6
Molecular Weight
517.475
Canonical SMILES
Brc1ccc(cc1)N1CCN(CCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
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InChI
InChI=1S/C27H29BrN6/c28-24-12-14-25(15-13-24)33-20-18-32(19-21-33)16-7-17-34-27(29-30-31-34)26(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-15,26H,7,16-21H2
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InChIKey
YNNKUKOXHNWBOZ-UHFFFAOYSA-N
Physicochemical Property
logP
4.8281
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
50.08
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 155515957
ChEMBL ID
CHEMBL4442592
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 = 910 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 = 1200 nM
   TI
   LI
   LO
   TS