General Information of the Compound
Compound ID
CP0532066
Compound Name
N-(1,3-benzoxazol-2-yl)-4-benzoylbenzamide
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Structure
Formula
C21H14N2O3
Molecular Weight
342.354
Canonical SMILES
O=C(Nc1nc2ccccc2o1)c1ccc(cc1)C(=O)c1ccccc1
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InChI
InChI=1S/C21H14N2O3/c24-19(14-6-2-1-3-7-14)15-10-12-16(13-11-15)20(25)23-21-22-17-8-4-5-9-18(17)26-21/h1-13H,(H,22,23,25)
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InChIKey
WDFCGEVXWFPWRD-UHFFFAOYSA-N
Physicochemical Property
logP
4.3111
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
72.2
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 110876902
ChEMBL ID
CHEMBL4649178
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: PT01587, Stearoyl-CoA desaturase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000401 NCI-H2122 Homo sapiens (Human)  1
1
IC50 = 43000 nM
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