General Information of the Compound
Compound ID
CP0526658
Compound Name
6-chloro-N-(6-methoxy-1H-benzo[d]imidazol-2-yl)benzo[d][1,3]dioxole-5-carboxamide
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Structure
Formula
C16H12ClN3O4
Molecular Weight
345.742
Canonical SMILES
COc1ccc2nc(NC(=O)c3cc4OCOc4cc3Cl)[nH]c2c1
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InChI
InChI=1S/C16H12ClN3O4/c1-22-8-2-3-11-12(4-8)19-16(18-11)20-15(21)9-5-13-14(6-10(9)17)24-7-23-13/h2-6H,7H2,1H3,(H2,18,19,20,21)
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InChIKey
SNULLHITMJXQHP-UHFFFAOYSA-N
Physicochemical Property
logP
3.2059
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
85.47
Hydrogen Bond Donor Count
2
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: 44589827
ChEMBL ID
CHEMBL486340
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 > 32000 nM
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