General Information of the Compound
Compound ID
CP0375826
Compound Name
1-[2-(4-chlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
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Structure
Formula
C16H12ClN3O4
Molecular Weight
345.742
Canonical SMILES
CC(=O)N1N=C(OC1c1ccc(Cl)cc1)c1ccc(cc1)[N+]([O-])=O
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InChI
InChI=1S/C16H12ClN3O4/c1-10(21)19-16(12-2-6-13(17)7-3-12)24-15(18-19)11-4-8-14(9-5-11)20(22)23/h2-9,16H,1H3
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InChIKey
HYQTUEQYCYTXOW-UHFFFAOYSA-N
Physicochemical Property
logP
3.4873
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
85.04
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
24

"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: 46352302
SID: 129983690
ChEMBL ID
CHEMBL1823539
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: PT01362, Amine oxidase [flavin-containing] B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 121.62 nM
   TI
   LI
   LO
   TS