General Information of the Compound
Compound ID
CP0482626
Compound Name
5-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-methyl-1,2,4-oxadiazole
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Structure
Formula
C14H15N3O2
Molecular Weight
257.293
Canonical SMILES
COc1ccc2[nH]cc(CCc3nc(C)no3)c2c1
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InChI
InChI=1S/C14H15N3O2/c1-9-16-14(19-17-9)6-3-10-8-15-13-5-4-11(18-2)7-12(10)13/h4-5,7-8,15H,3,6H2,1-2H3
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InChIKey
PDRDTJNNGYRHOQ-UHFFFAOYSA-N
Physicochemical Property
logP
2.65312
Rotatable Bonds
4
Heavy Atom Count
19
Polar Areas
63.94
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
19

"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: 86273221
ChEMBL ID
CHEMBL3580914
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: PT01843, Melatonin receptor type 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki > 1000 nM
   TI
   LI
   LO
   TS
Protein ID: PT02174, Melatonin receptor type 1B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki > 1000 nM
   TI
   LI
   LO
   TS