General Information of the Compound
Compound ID
CP0538111
Compound Name
(4R)-1-benzyl-4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
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Structure
Formula
C20H19N3O3
Molecular Weight
349.39
Canonical SMILES
COc1cccc(c1)-c1nc(no1)[C@H]1CN(Cc2ccccc2)C(=O)C1
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InChI
InChI=1S/C20H19N3O3/c1-25-17-9-5-8-15(10-17)20-21-19(22-26-20)16-11-18(24)23(13-16)12-14-6-3-2-4-7-14/h2-10,16H,11-13H2,1H3/t16-/m1/s1
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InChIKey
QUPLLCVPRZAHMD-MRXNPFEDSA-N
Physicochemical Property
logP
3.2613
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
68.46
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 93990935
ChEMBL ID
CHEMBL4777611
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: PT02001, Orexin/Hypocretin receptor type 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 > 100000 nM
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   LI
   LO
   TS