General Information of the Compound
Compound ID
CP0144360
Compound Name
2-(2-Phenoxy-ethylsulfanyl)-1H-benzoimidazole
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Structure
Formula
C15H14N2OS
Molecular Weight
270.357
Canonical SMILES
C(CSc1nc2ccccc2[nH]1)Oc1ccccc1
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InChI
InChI=1S/C15H14N2OS/c1-2-6-12(7-3-1)18-10-11-19-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2,(H,16,17)
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InChIKey
UEYUFQWEHMSHIX-UHFFFAOYSA-N
Physicochemical Property
logP
3.734
Rotatable Bonds
5
Heavy Atom Count
19
Polar Areas
37.91
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 1944110
SID: 163634681
ChEMBL ID
CHEMBL1563710
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)  3
1
IC50 = 4200 nM
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   LI
   LO
   TS
2
IC50 = 4300 nM
   TI
   LI
   LO
   TS
3
IC50 = 21000 nM
   TI
   LI
   LO
   TS