General Information of the Compound
Compound ID
CP0049036
Compound Name
1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine
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Synonyms
[3H]-GBR12935
1-(2-(Benzhydryloxy)ethyl)-4-(3-phenylpropyl)piperazine
1-(2-(benzhydryloxy)ethyl)-4-(3-phenylpropyl)piperazine
1-(2-(diphenylmethoxy)ethyl)-4-(3-phenylpropyl)piperazine
1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine
1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine
1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine
76778-22-8
9J9974WIBA
CHEBI:64093
CHEMBL26320
GBR-12935
GBR12935
Gbr 12935
Piperazine, 1-(2-(diphenylmethoxy)ethyl)-4-(3-phenylpropyl)-
Piperazine, 1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)-
UNII-9J9974WIBA
[3H]GBR12935
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Structure
Formula
C28H34N2O
Molecular Weight
414.593
Canonical SMILES
C(CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1
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InChI
InChI=1S/C28H34N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,11-12,14-17,28H,10,13,18-24H2
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InChIKey
RAQPOZGWANIDQT-UHFFFAOYSA-N
CAS
76778-22-8
Physicochemical Property
logP
5.043
Rotatable Bonds
10
Heavy Atom Count
31
Polar Areas
15.71
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
31

"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: 3456
SID: 14757892
ChEMBL ID
CHEMBL26320
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: PT01065, Serine/threonine-protein kinase mTOR
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001056 MEF-1 [Mouse fibroblast] Mus musculus (Mouse)  1
1
Potency = 14689.2 nM
   TI
   LI
   LO
   TS
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 = 18 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 3.7 nM
2 Ki = 73 nM
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 = 165 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 630 nM
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 = 3710 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 620 nM
2 Ki = 2090 nM
Clinical Information about the Compound
Drug 1 ( [3H]GBR12935 )
Drug Name [3H]GBR12935
Target(s)
Dopamine transporter (DAT)
Inhibitor
Angiotensin II receptor type-1 (AGTR1)
Antagonist