General Information of the Compound
Compound ID
CP0046056
Compound Name
(S)-(+)-3-{2-[(3-Cyclopropyloxy-4-difluromethoxy)-phenyl]-2-[5-(2-(1-hydroxy-1-trifluoromethyl-2,2,2-trifluoro)ethyl)-thiazolyl]ethyl}pyridine N-Oxide
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Synonyms
(+)-L-869298
2-Thiazolemethanol, 5-((1S)-1-(3-(cyclopropyloxy)-4-(difluoromethoxy)phenyl)-2-(1-oxido-3-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)-
2I921E370K
3-[(S)-beta-[2-[1-Hydroxy-1-(trifluoromethyl)-2,2,2-trifluoroethyl]-5-thiazolyl]-3-(cyclopropyloxy)-4-(difluoromethoxy)phenethyl]pyridine 1-oxide
362718-73-8
BDBM50174020
CHEMBL199015
L-869298
MK-298
SCHEMBL3225083
UNII-2I921E370K
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Structure
Formula
C23H18F8N2O4S
Molecular Weight
570.458
Canonical SMILES
OC(c1ncc(s1)[C@@H](Cc1ccc[n+]([O-])c1)c1ccc(OC(F)F)c(OC2CC2)c1)(C(F)(F)F)C(F)(F)F
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InChI
InChI=1S/C23H18F8N2O4S/c24-20(25)37-16-6-3-13(9-17(16)36-14-4-5-14)15(8-12-2-1-7-33(35)11-12)18-10-32-19(38-18)21(34,22(26,27)28)23(29,30)31/h1-3,6-7,9-11,14-15,20,34H,4-5,8H2/t15-/m0/s1
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InChIKey
YDLQPURWTSDWCC-HNNXBMFYSA-N
Physicochemical Property
logP
5.6059
Rotatable Bonds
9
Heavy Atom Count
38
Polar Areas
78.52
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 11039077
SID: 16103372
ChEMBL ID
CHEMBL199015
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: PT01479, 3',5'-cyclic-AMP phosphodiesterase 4A
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 0.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.4 nM
2 Ki = 0.43 nM
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 61400 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( L-869298 )
Drug Name L-869298
Target(s)
Phosphodiesterase 4B (PDE4B)
 Target Info 
Inhibitor
Phosphodiesterase 4D (PDE4D)
 Target Info 
Inhibitor
Phosphodiesterase 4A (PDE4A)
 Target Info 
Inhibitor