General Information of the Compound
Compound ID
CP0234042
Compound Name
2-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxyacetamide
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Structure
Formula
C15H14ClFN2O5S
Molecular Weight
388.804
Canonical SMILES
ONC(=O)CNS(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
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InChI
InChI=1S/C15H14ClFN2O5S/c16-14-7-11(17)2-1-10(14)9-24-12-3-5-13(6-4-12)25(22,23)18-8-15(20)19-21/h1-7,18,21H,8-9H2,(H,19,20)
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InChIKey
CHTZMALPRVCUIK-UHFFFAOYSA-N
Physicochemical Property
logP
1.8418
Rotatable Bonds
7
Heavy Atom Count
25
Polar Areas
104.73
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 71652383
ChEMBL ID
CHEMBL2337698
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: PT01178, A disintegrin and metalloproteinase with thrombospondin motifs 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 80 nM
   TI
   LI
   LO
   TS
Protein ID: PT01250, A disintegrin and metalloproteinase with thrombospondin motifs 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 35 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 77 nM