General Information of the Compound
Compound ID
CP0381379
Compound Name
4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]morpholine
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Structure
Formula
C14H13F3N2OS
Molecular Weight
314.332
Canonical SMILES
FC(F)(F)c1cccc(c1)-c1csc(n1)N1CCOCC1
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InChI
InChI=1S/C14H13F3N2OS/c15-14(16,17)11-3-1-2-10(8-11)12-9-21-13(18-12)19-4-6-20-7-5-19/h1-3,8-9H,4-7H2
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InChIKey
KZHRDJURFMRUCM-UHFFFAOYSA-N
Physicochemical Property
logP
3.6655
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: 60471678
ChEMBL ID
CHEMBL3323471
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 = 580 nM
   TI
   LI
   LO
   TS
2
IC50 = 610 nM
   TI
   LI
   LO
   TS