General Information of the Compound
Compound ID
CP0043327
Compound Name
N-hydroxy-4-[4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]sulfonyloxane-4-carboxamide
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Structure
Formula
C19H18F3NO6S2
Molecular Weight
477.482
Canonical SMILES
ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(Oc2ccc(SC(F)(F)F)cc2)cc1
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InChI
InChI=1S/C19H18F3NO6S2/c20-19(21,22)30-15-5-1-13(2-6-15)29-14-3-7-16(8-4-14)31(26,27)18(17(24)23-25)9-11-28-12-10-18/h1-8,25H,9-12H2,(H,23,24)
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InChIKey
PGEMRSCSFPLCBF-UHFFFAOYSA-N
Physicochemical Property
logP
3.9191
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
101.93
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
31

"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: 9956686
SID: 14932343
ChEMBL ID
CHEMBL1801054
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: PT00848, Interstitial collagenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080 Homo sapiens (Human)  1
1
IC50 = 5000 nM
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