General Information of the Compound
Compound ID
CP0235263
Compound Name
N-hydroxy-4-[({4-[(2-methylpent-3-yn-2-yl)oxy]benzene}sulfonyl)methyl]-1-(propane-2-sulfonyl)piperidine-4-carboxamide
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Structure
Formula
C22H32N2O7S2
Molecular Weight
500.639
Canonical SMILES
CC#CC(C)(C)Oc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)C(C)C)C(=O)NO
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InChI
InChI=1S/C22H32N2O7S2/c1-6-11-21(4,5)31-18-7-9-19(10-8-18)32(27,28)16-22(20(25)23-26)12-14-24(15-13-22)33(29,30)17(2)3/h7-10,17,26H,12-16H2,1-5H3,(H,23,25)
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InChIKey
SVFGAFGHEBEAJE-UHFFFAOYSA-N
Physicochemical Property
logP
1.9668
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
130.08
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
33

"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: 24860430
ChEMBL ID
CHEMBL394003
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: PT01058, Disintegrin and metalloproteinase domain-containing protein 17
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 27 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 > 50000 nM