General Information of the Compound
Compound ID
CP0533812
Compound Name
3-{5-[(5- chloropyridin-2- yl)methyl]-1,3,4- oxadiazol-2-yl}-5- (2,6- dimethoxyphenyl)- 6-(ethoxymethyl) pyridine-2,4-diol
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Structure
Formula
C24H23ClN4O6
Molecular Weight
498.923
Canonical SMILES
CCOCc1nc(O)c(-c2nnc(Cc3ccc(Cl)cn3)o2)c(O)c1-c1c(OC)cccc1OC
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InChI
InChI=1S/C24H23ClN4O6/c1-4-34-12-15-19(20-16(32-2)6-5-7-17(20)33-3)22(30)21(23(31)27-15)24-29-28-18(35-24)10-14-9-8-13(25)11-26-14/h5-9,11H,4,10,12H2,1-3H3,(H2,27,30,31)
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InChIKey
AGZKELPIAJYRDT-UHFFFAOYSA-N
CAS
2055200-88-7
Physicochemical Property
logP
4.4027
Rotatable Bonds
9
Heavy Atom Count
35
Polar Areas
132.85
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
10
Complexity
35

"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: 137106310
ChEMBL ID
CHEMBL4873876
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: PT05078, Apelin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 0.023 nM
   TI
   LI
   LO
   TS
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 = 7.1 nM
   TI
   LI
   LO
   TS
Protein ID: PT06297, Apelin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 0.024 nM
   TI
   LI
   LO
   TS