General Information of the Compound
Compound ID
CP0483620
Compound Name
(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(propan-2-yl)-4,5-dihydro-1,3-thiazol-4-one
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Structure
Formula
C15H19FN2OS
Molecular Weight
294.395
Canonical SMILES
CC(C)[C@]1(C)SC(N[C@@H](C)c2ccccc2F)=NC1=O
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InChI
InChI=1S/C15H19FN2OS/c1-9(2)15(4)13(19)18-14(20-15)17-10(3)11-7-5-6-8-12(11)16/h5-10H,1-4H3,(H,17,18,19)/t10-,15-/m0/s1
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InChIKey
PKOUEAKRBUYDJE-BONVTDFDSA-N
Physicochemical Property
logP
3.5204
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
41.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
20

"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: 135513265
SID: 24752298
ChEMBL ID
CHEMBL221749
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 = 4 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 4 nM