General Information of the Compound
Compound ID
CP0542134
Compound Name
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-nitrophenyl)acetamide
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Structure
Formula
C19H15N3O4
Molecular Weight
349.346
Canonical SMILES
Oc1ccc2ccccc2c1\C=N\NC(=O)Cc1ccc(cc1)[N+]([O-])=O
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InChI
InChI=1S/C19H15N3O4/c23-18-10-7-14-3-1-2-4-16(14)17(18)12-20-21-19(24)11-13-5-8-15(9-6-13)22(25)26/h1-10,12,23H,11H2,(H,21,24)/b20-12+
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InChIKey
ZSWCNDIWZUXOFA-UDWIEESQSA-N
Physicochemical Property
logP
3.1464
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
104.83
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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: 135478380
ChEMBL ID
CHEMBL4516071
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 = 10300 nM
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