General Information of the Compound
Compound ID
CP0550760
Compound Name
(2R)-4-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)morpholine
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Structure
Formula
C14H13F3N2OS
Molecular Weight
314.332
Canonical SMILES
FC(F)(F)[C@H]1CN(CCO1)c1nc(cs1)-c1ccccc1
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InChI
InChI=1S/C14H13F3N2OS/c15-14(16,17)12-8-19(6-7-20-12)13-18-11(9-21-13)10-4-2-1-3-5-10/h1-5,9,12H,6-8H2/t12-/m1/s1
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InChIKey
LXOUZHWJHZGPIT-GFCCVEGCSA-N
Physicochemical Property
logP
3.5776
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
25.36
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
21

"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: 95555777
ChEMBL ID
CHEMBL3323477
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: PT00894, Androgen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000141 LNCaP Homo sapiens (Human)  2
1
IC50 = 160 nM
   TI
   LI
   LO
   TS
2
IC50 = 1650 nM
   TI
   LI
   LO
   TS