General Information of the Compound
Compound ID
CP0493082
Compound Name
2-((6-chlorobenzo[d][1,3]dioxol-5-yloxy)methyl)-6-(trifluoromethyl)-1H-benzo[d]imidazole
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Structure
Formula
C16H10ClF3N2O3
Molecular Weight
370.714
Canonical SMILES
FC(F)(F)c1ccc2nc(COc3cc4OCOc4cc3Cl)[nH]c2c1
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InChI
InChI=1S/C16H10ClF3N2O3/c17-9-4-13-14(25-7-24-13)5-12(9)23-6-15-21-10-2-1-8(16(18,19)20)3-11(10)22-15/h1-5H,6-7H2,(H,21,22)
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InChIKey
HBQUWDCRWKPTLX-UHFFFAOYSA-N
Physicochemical Property
logP
4.5428
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
56.37
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 44589929
ChEMBL ID
CHEMBL513374
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: PT01996, Bombesin receptor subtype-3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 240 nM
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