General Information of the Compound
Compound ID
CP0109621
Compound Name
N-hydroxy-2-methyl-3-[4-(3,4,5-trimethoxyphenoxy)phenyl]sulfonylpropanamide
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Structure
Formula
C19H23NO8S
Molecular Weight
425.459
Canonical SMILES
COc1cc(Oc2ccc(cc2)S(=O)(=O)CC(C)C(=O)NO)cc(OC)c1OC
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InChI
InChI=1S/C19H23NO8S/c1-12(19(21)20-22)11-29(23,24)15-7-5-13(6-8-15)28-14-9-16(25-2)18(27-4)17(10-14)26-3/h5-10,12,22H,11H2,1-4H3,(H,20,21)
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InChIKey
LUOBAMXDTNOZAD-UHFFFAOYSA-N
Physicochemical Property
logP
2.4199
Rotatable Bonds
9
Heavy Atom Count
29
Polar Areas
120.39
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
29

"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: 9910282
SID: 14880562
ChEMBL ID
CHEMBL421009
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
CL000040 THP-1 Homo sapiens (Human)  1
1
IC50 = 41000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 6.5 nM