General Information of the Compound
Compound ID
CP0139872
Compound Name
4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2,3-difluorophenol
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Structure
Formula
C21H15ClF2N2O2
Molecular Weight
400.812
Canonical SMILES
Oc1ccc(C2CC(=NN2c2cccc(Cl)c2)c2ccccc2O)c(F)c1F
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InChI
InChI=1S/C21H15ClF2N2O2/c22-12-4-3-5-13(10-12)26-17(15-8-9-19(28)21(24)20(15)23)11-16(25-26)14-6-1-2-7-18(14)27/h1-10,17,27-28H,11H2
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InChIKey
IWYZSYOXYGMZMV-UHFFFAOYSA-N
Physicochemical Property
logP
5.3851
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
56.06
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 136931817
ChEMBL ID
CHEMBL3323333
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: PT00924, Protein kinase C zeta type
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000100 U-937 Homo sapiens (Human)  1
1
IC50 = 1400 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 6600 nM