General Information of the Compound
Compound ID
CP0453107
Compound Name
N-hydroxy-N-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]-2-methylpropanamide
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Structure
Formula
C25H27N3O3
Molecular Weight
417.509
Canonical SMILES
COc1ccc(cc1)-n1nc(cc1-c1ccc(C)cc1)C#CC(C)N(O)C(=O)C(C)C
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InChI
InChI=1S/C25H27N3O3/c1-17(2)25(29)28(30)19(4)8-11-21-16-24(20-9-6-18(3)7-10-20)27(26-21)22-12-14-23(31-5)15-13-22/h6-7,9-10,12-17,19,30H,1-5H3
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InChIKey
ZVDSMRYFBHDLKP-UHFFFAOYSA-N
Physicochemical Property
logP
4.47012
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
67.59
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 9802075
SID: 14758068
ChEMBL ID
CHEMBL368682
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: PT01743, Polyunsaturated fatty acid 5-lipoxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000194 RBL-1 Rattus norvegicus (Rat)  1
1
IC50 = 5600 nM
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