General Information of the Compound
Compound ID
CP0535208
Compound Name
2-[(S)-1-(4-Fluorophenyl)ethylamino]-5-(2-hydroxy-2-methylpropyl)-5-methylthiazol-4(5H)-one
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Structure
Formula
C16H21FN2O2S
Molecular Weight
324.421
Canonical SMILES
C[C@H](NC1=NC(=O)C(C)(CC(C)(C)O)S1)c1ccc(F)cc1
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InChI
InChI=1S/C16H21FN2O2S/c1-10(11-5-7-12(17)8-6-11)18-14-19-13(20)16(4,22-14)9-15(2,3)21/h5-8,10,21H,9H2,1-4H3,(H,18,19,20)/t10-,16?/m0/s1
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InChIKey
UWEKJVSDSPQIOU-VQVVDHBBSA-N
Physicochemical Property
logP
3.0254
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
61.69
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 135857038
SID: 57286349
ChEMBL ID
CHEMBL461878
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: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 310 nM
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