General Information of the Compound
Compound ID
CP0443912
Compound Name
2-(1H-indol-3-yl)-N-[(5-phenylfuran-2-yl)methyl]ethanamine
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Structure
Formula
C21H20N2O
Molecular Weight
316.404
Canonical SMILES
C(Cc1c[nH]c2ccccc12)NCc1ccc(o1)-c1ccccc1
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InChI
InChI=1S/C21H20N2O/c1-2-6-16(7-3-1)21-11-10-18(24-21)15-22-13-12-17-14-23-20-9-5-4-8-19(17)20/h1-11,14,22-23H,12-13,15H2
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InChIKey
ZMHSNTLJQRUNNJ-UHFFFAOYSA-N
Physicochemical Property
logP
4.7602
Rotatable Bonds
6
Heavy Atom Count
24
Polar Areas
40.96
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
24

"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: 4723431
ChEMBL ID
CHEMBL4462814
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: PT00819, 5-hydroxytryptamine receptor 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 125 nM
   TI
   LI
   LO
   TS
Protein ID: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 461 nM
   TI
   LI
   LO
   TS
Protein ID: PT01354, 5-hydroxytryptamine receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 91 nM
   TI
   LI
   LO
   TS
Protein ID: PT00941, 5-hydroxytryptamine receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1281 nM
   TI
   LI
   LO
   TS
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 676 nM
   TI
   LI
   LO
   TS