General Information of the Compound
Compound ID
CP0560078
Compound Name
N-hydroxy-2-[3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]oxetan-3-yl]acetamide
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Structure
Formula
C22H23N3O6S
Molecular Weight
457.508
Canonical SMILES
Cc1cc(COc2ccc(cc2)S(=O)(=O)NC2(CC(=O)NO)COC2)c2ccccc2n1
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InChI
InChI=1S/C22H23N3O6S/c1-15-10-16(19-4-2-3-5-20(19)23-15)12-31-17-6-8-18(9-7-17)32(28,29)25-22(13-30-14-22)11-21(26)24-27/h2-10,25,27H,11-14H2,1H3,(H,24,26)
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InChIKey
JKPQOYLBDLARQS-UHFFFAOYSA-N
Physicochemical Property
logP
2.06502
Rotatable Bonds
8
Heavy Atom Count
32
Polar Areas
126.85
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
32

"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: 145977705
ChEMBL ID
CHEMBL4207783
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
CL000752 PBMC iPSC #1 Homo sapiens (Human)  1
1
IC50 = 10 nM
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