General Information of the Compound
Compound ID
CP0309541
Compound Name
5-Methoxy-2-(4-methoxy-3,5-dimethyl-pyridin-2-ylmethylsulfanyl)-1H-benzoimidazole
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Structure
Formula
C17H19N3O2S
Molecular Weight
329.425
Canonical SMILES
COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1
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InChI
InChI=1S/C17H19N3O2S/c1-10-8-18-15(11(2)16(10)22-4)9-23-17-19-13-6-5-12(21-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
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InChIKey
XURCIPRUUASYLR-UHFFFAOYSA-N
CAS
73590-85-9
Physicochemical Property
logP
3.88424
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
60.03
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
23

"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: 155794
SID: 14826611
ChEMBL ID
CHEMBL892
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 = 3900 nM
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