General Information of the Compound
Compound ID
CP0378423
Compound Name
7-((2-(4-phenylpiperazin-1-yl)ethyl)(propyl)amino)-5,6,7,8-tetrahydronaphthalen-2-ol
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Structure
Formula
C25H35N3O
Molecular Weight
393.575
Canonical SMILES
CCCN(CCN1CCN(CC1)c1ccccc1)C1CCc2ccc(O)cc2C1
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InChI
InChI=1S/C25H35N3O/c1-2-12-27(24-10-8-21-9-11-25(29)20-22(21)19-24)16-13-26-14-17-28(18-15-26)23-6-4-3-5-7-23/h3-7,9,11,20,24,29H,2,8,10,12-19H2,1H3
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InChIKey
POVCSYONXDMZKL-UHFFFAOYSA-N
Physicochemical Property
logP
3.7837
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
29.95
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 10178704
SID: 15174157
ChEMBL ID
CHEMBL156639
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: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 12.2 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  2
1
Ki = 142 nM
   TI
   LI
   LO
   TS
2
Ki = 213 nM
   TI
   LI
   LO
   TS
Protein ID: PT00957, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 142 nM
   TI
   LI
   LO
   TS
Protein ID: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000367 AtT-20 Mus musculus (Mouse)  1
1
EC50 = 0.69 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  2
1
Ki = 1.56 nM
   TI
   LI
   LO
   TS
2
Ki = 1.75 nM
   TI
   LI
   LO
   TS
Protein ID: PT01366, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1.56 nM
   TI
   LI
   LO
   TS