General Information of the Compound
Compound ID
CP0301197
Compound Name
4-(4-phenyl-1,3-thiazol-2-yl)thiomorpholine
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Structure
Formula
C13H14N2S2
Molecular Weight
262.403
Canonical SMILES
C1CN(CCS1)c1nc(cs1)-c1ccccc1
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InChI
InChI=1S/C13H14N2S2/c1-2-4-11(5-3-1)12-10-17-13(14-12)15-6-8-16-9-7-15/h1-5,10H,6-9H2
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InChIKey
QFNIFMSWYIXNHI-UHFFFAOYSA-N
Physicochemical Property
logP
3.3633
Rotatable Bonds
2
Heavy Atom Count
17
Polar Areas
16.13
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
17

"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: 1490776
ChEMBL ID
CHEMBL1549081
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)  1
1
IC50 = 620 nM
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