General Information of the Compound
Compound ID
CP0543227
Compound Name
N-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
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Structure
Formula
C24H19ClN4O4
Molecular Weight
462.893
Canonical SMILES
Clc1ccc(cc1)-c1noc(n1)-c1ccc(NC(=O)C2CN(Cc3ccco3)C(=O)C2)cc1
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InChI
InChI=1S/C24H19ClN4O4/c25-18-7-3-15(4-8-18)22-27-24(33-28-22)16-5-9-19(10-6-16)26-23(31)17-12-21(30)29(13-17)14-20-2-1-11-32-20/h1-11,17H,12-14H2,(H,26,31)
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InChIKey
LTOAWFRZXVPHAJ-UHFFFAOYSA-N
Physicochemical Property
logP
4.6372
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
101.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 164886639
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: PT05534, Relaxin-3 receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  3
1
IC50 = 3080 nM
   TI
   LI
   LO
   TS
2
IC50 = 4520 nM
   TI
   LI
   LO
   TS
3
IC50 = 13860 nM
   TI
   LI
   LO
   TS