General Information of the Compound
Compound ID
CP0462842
Compound Name
(Z)-N-(3,4-Difluorophenyl)-2-(4-((2,4-dioxothiazolidin-5-ylidene)methyl)phenoxy)acetamide
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Structure
Formula
C18H12F2N2O4S
Molecular Weight
390.367
Canonical SMILES
Fc1ccc(NC(=O)COc2ccc(\C=C3/SC(=O)NC3=O)cc2)cc1F
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InChI
InChI=1S/C18H12F2N2O4S/c19-13-6-3-11(8-14(13)20)21-16(23)9-26-12-4-1-10(2-5-12)7-15-17(24)22-18(25)27-15/h1-8H,9H2,(H,21,23)(H,22,24,25)/b15-7-
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InChIKey
HZIIRXYRFKZXAC-CHHVJCJISA-N
Physicochemical Property
logP
3.3062
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
84.5
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 52937413
SID: 123077427
ChEMBL ID
CHEMBL1766982
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: PT01718, Nitric oxide synthase, inducible
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000014 RAW 264.7 Mus musculus (Mouse)  2
1
IC50 = 13920 nM
   TI
   LI
   LO
   TS
2
IC50 = 34080 nM
   TI
   LI
   LO
   TS
Protein ID: PT01062, Prostaglandin G/H synthase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000014 RAW 264.7 Mus musculus (Mouse)  1
1
IC50 = 7120 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000014 RAW 264.7 Mus musculus (Mouse)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS