General Information of the Compound
Compound ID
CP0513067
Compound Name
5-fluoro-2-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenol
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Structure
Formula
C13H13FN2O2S
Molecular Weight
280.324
Canonical SMILES
Oc1cc(F)ccc1-c1csc(n1)N1CCOCC1
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InChI
InChI=1S/C13H13FN2O2S/c14-9-1-2-10(12(17)7-9)11-8-19-13(15-11)16-3-5-18-6-4-16/h1-2,7-8,17H,3-6H2
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InChIKey
BBWODNAIFWMCQL-UHFFFAOYSA-N
Physicochemical Property
logP
2.4914
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
45.59
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
19

"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: 118310059
ChEMBL ID
CHEMBL3323493
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 = 810 nM
   TI
   LI
   LO
   TS
2
IC50 = 1190 nM
   TI
   LI
   LO
   TS