General Information of the Compound
Compound ID
CP0488891
Compound Name
1-(2-methoxyethyl)-2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazole
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Structure
Formula
C19H22N2O2S
Molecular Weight
342.464
Canonical SMILES
COCCn1c(SCCOc2ccc(C)cc2)nc2ccccc12
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InChI
InChI=1S/C19H22N2O2S/c1-15-7-9-16(10-8-15)23-13-14-24-19-20-17-5-3-4-6-18(17)21(19)11-12-22-2/h3-10H,11-14H2,1-2H3
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InChIKey
SFMSVYSXDBREKU-UHFFFAOYSA-N
Physicochemical Property
logP
4.16222
Rotatable Bonds
8
Heavy Atom Count
24
Polar Areas
36.28
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
24

"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: 17028005
ChEMBL ID
CHEMBL2316560
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 = 12700 nM
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