General Information of the Compound
Compound ID
CP0570583
Compound Name
[(3S)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S,3S)-3-(4-fluorophenoxy)-2-methylazetidin-1-yl]methanone
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Formula
C20H19ClFN3O2
Molecular Weight
387.842
Canonical SMILES
C[C@H]1[C@H](CN1C(=O)N1N=CC[C@H]1c1ccc(Cl)cc1)Oc1ccc(F)cc1
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InChI
InChI=1S/C20H19ClFN3O2/c1-13-19(27-17-8-6-16(22)7-9-17)12-24(13)20(26)25-18(10-11-23-25)14-2-4-15(21)5-3-14/h2-9,11,13,18-19H,10,12H2,1H3/t13-,18-,19-/m0/s1
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InChIKey
QKQIWDAQSUNSME-AGRHKRQWSA-N
Physicochemical Property
logP
4.4834
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
45.14
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
27

"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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ChEMBL ID
CHEMBL5086705
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: PT00954, Receptor-interacting serine/threonine-protein kinase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
EC50 < 5.1 nM
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