General Information of the Compound
Compound ID
CP0479847
Compound Name
2-((2R,3R)-2,3-Dimethyl-cyclopropylmethyl)-4-(4-fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-2H-pyridazin-3-one
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Structure
Formula
C23H23FN2O3S
Molecular Weight
426.513
Canonical SMILES
C[C@@H]1[C@@H](C)C1Cn1ncc(-c2ccc(cc2)S(C)(=O)=O)c(-c2ccc(F)cc2)c1=O
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InChI
InChI=1S/C23H23FN2O3S/c1-14-15(2)21(14)13-26-23(27)22(17-4-8-18(24)9-5-17)20(12-25-26)16-6-10-19(11-7-16)30(3,28)29/h4-12,14-15,21H,13H2,1-3H3/t14-,15-/m1/s1
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InChIKey
HUPDAGNLIGTVIB-HUUCEWRRSA-N
Physicochemical Property
logP
4.0219
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
69.03
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
30

"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: 44370521
ChEMBL ID
CHEMBL440001
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: PT00901, Prostaglandin G/H synthase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 50 nM
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