General Information of the Compound
Compound ID
CP0381381
Compound Name
4-[4-(4,5-diiodoimidazol-1-yl)-1,3-thiazol-2-yl]morpholine
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Structure
Formula
C10H10I2N4OS
Molecular Weight
488.092
Canonical SMILES
Ic1ncn(c1I)-c1csc(n1)N1CCOCC1
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InChI
InChI=1S/C10H10I2N4OS/c11-8-9(12)16(6-13-8)7-5-18-10(14-7)15-1-3-17-4-2-15/h5-6H,1-4H2
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InChIKey
RTVWYYGYVBAFBZ-UHFFFAOYSA-N
Physicochemical Property
logP
2.3746
Rotatable Bonds
2
Heavy Atom Count
18
Polar Areas
43.18
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
18

"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: 118710795
ChEMBL ID
CHEMBL3323495
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 = 1730 nM
   TI
   LI
   LO
   TS
2
IC50 = 1810 nM
   TI
   LI
   LO
   TS