General Information of the Compound
Compound ID
CP0558609
Compound Name
N-[(4-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazole-3-carboxamide
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Structure
Formula
C16H14N2O4
Molecular Weight
298.298
Canonical SMILES
COc1ccc(CNC(=O)n2c3ccccc3oc2=O)cc1
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InChI
InChI=1S/C16H14N2O4/c1-21-12-8-6-11(7-9-12)10-17-15(19)18-13-4-2-3-5-14(13)22-16(18)20/h2-9H,10H2,1H3,(H,17,19)
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InChIKey
JBXIZXPBQMWOPC-UHFFFAOYSA-N
Physicochemical Property
logP
2.361
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
73.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
22

"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: 141483094
ChEMBL ID
CHEMBL4203649
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: PT01557, Indoleamine 2,3-dioxygenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 31820 nM
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