General Information of the Compound
Compound ID
CP0449021
Compound Name
1-((1H-indol-3-yl)methyl)-4-(4-(hexyloxy)phenyl)piperidin-4-ol
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Structure
Formula
C26H34N2O2
Molecular Weight
406.57
Canonical SMILES
CCCCCCOc1ccc(cc1)C1(O)CCN(Cc2c[nH]c3ccccc23)CC1
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InChI
InChI=1S/C26H34N2O2/c1-2-3-4-7-18-30-23-12-10-22(11-13-23)26(29)14-16-28(17-15-26)20-21-19-27-25-9-6-5-8-24(21)25/h5-6,8-13,19,27,29H,2-4,7,14-18,20H2,1H3
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InChIKey
FISUUARMPJZKMS-UHFFFAOYSA-N
Physicochemical Property
logP
5.6106
Rotatable Bonds
9
Heavy Atom Count
30
Polar Areas
48.49
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 44438209
ChEMBL ID
CHEMBL398368
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 = 216 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 159 nM
   TI
   LI
   LO
   TS
Protein ID: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1950 nM
   TI
   LI
   LO
   TS
Protein ID: PT01161, D(4) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1490 nM
   TI
   LI
   LO
   TS