General Information of the Compound
Compound ID
CP0149466
Compound Name
N-hydroxy-1-(3-methylbutanoyl)-3-[methyl-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidine-3-carboxamide
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Structure
Formula
C27H32N4O6S
Molecular Weight
540.642
Canonical SMILES
CC(C)CC(=O)N1CC(C1)(N(C)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO
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InChI
InChI=1S/C27H32N4O6S/c1-18(2)13-25(32)31-16-27(17-31,26(33)29-34)30(4)38(35,36)22-11-9-21(10-12-22)37-15-20-14-19(3)28-24-8-6-5-7-23(20)24/h5-12,14,18,34H,13,15-17H2,1-4H3,(H,29,33)
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InChIKey
LZUHYMGQNXWOHQ-UHFFFAOYSA-N
Physicochemical Property
logP
2.87522
Rotatable Bonds
9
Heavy Atom Count
38
Polar Areas
129.14
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
38

"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: 130282636
ChEMBL ID
CHEMBL4208519
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 = 33 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 7 nM
2 IC50 = 20 nM
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS