General Information of the Compound
Compound ID
CP0517984
Compound Name
4-methoxy-N-[2-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]benzamide
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Structure
Formula
C23H19N3O4
Molecular Weight
401.422
Canonical SMILES
COc1ccc(cc1)C(=O)Nc1ccccc1-c1nnc(o1)-c1ccc(OC)cc1
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InChI
InChI=1S/C23H19N3O4/c1-28-17-11-7-15(8-12-17)21(27)24-20-6-4-3-5-19(20)23-26-25-22(30-23)16-9-13-18(29-2)14-10-16/h3-14H,1-2H3,(H,24,27)
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InChIKey
IYHQJZHPHAXEEL-UHFFFAOYSA-N
Physicochemical Property
logP
4.6731
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
86.48
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 145972800
ChEMBL ID
CHEMBL4215827
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: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000036 MDCK-II Canis lupus familiaris (Dog)  5
1
GI50 = 237 nM
   TI
   LI
   LO
   TS
2
GI50 = 396 nM
   TI
   LI
   LO
   TS
3
GI50 = 927 nM
   TI
   LI
   LO
   TS
4
GI50 = 1210 nM
   TI
   LI
   LO
   TS
5
IC50 = 438 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000036 MDCK-II Canis lupus familiaris (Dog)  2
1
GI50 = 404000 nM
   TI
   LI
   LO
   TS
2
GI50 = 487000 nM
   TI
   LI
   LO
   TS