General Information of the Compound
Compound ID
CP0547518
Compound Name
4-(4-thiophen-3-yl-1,3-thiazol-2-yl)morpholine
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Structure
Formula
C11H12N2OS2
Molecular Weight
252.364
Canonical SMILES
C1CN(CCO1)c1nc(cs1)-c1ccsc1
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InChI
InChI=1S/C11H12N2OS2/c1-6-15-7-9(1)10-8-16-11(12-10)13-2-4-14-5-3-13/h1,6-8H,2-5H2
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InChIKey
SUJYIRQHUMGFBX-UHFFFAOYSA-N
Physicochemical Property
logP
2.7082
Rotatable Bonds
2
Heavy Atom Count
16
Polar Areas
25.36
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
16

"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: 118310054
ChEMBL ID
CHEMBL3323486
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 = 220 nM
   TI
   LI
   LO
   TS
2
IC50 = 260 nM
   TI
   LI
   LO
   TS