General Information of the Compound
Compound ID
CP0456448
Compound Name
5-(2-ethyl-5-naphthalen-1-ylpyrazol-3-yl)-1-methyltetrazole
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Structure
Formula
C17H16N6
Molecular Weight
304.357
Canonical SMILES
CCn1nc(cc1-c1nnnn1C)-c1cccc2ccccc12
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InChI
InChI=1S/C17H16N6/c1-3-23-16(17-18-20-21-22(17)2)11-15(19-23)14-10-6-8-12-7-4-5-9-13(12)14/h4-11H,3H2,1-2H3
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InChIKey
DGHAETRIZAUHNA-UHFFFAOYSA-N
Physicochemical Property
logP
2.9137
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
61.42
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
23

"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: 137651715
ChEMBL ID
CHEMBL4078339
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: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 >= 1800 nM
   TI
   LI
   LO
   TS
Protein ID: PT01019, 5-hydroxytryptamine receptor 2B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 5000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 450 nM
   TI
   LI
   LO
   TS