General Information of the Compound
Compound ID
CP0526300
Compound Name
2-(3-methoxybenzamido)-N-(3-methoxybenzyl)-1-(3-methoxypropyl)-1H-benzo[d]imidazole-5-carboxamide
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Structure
Formula
C28H30N4O5
Molecular Weight
502.571
Canonical SMILES
COCCCn1c(NC(=O)c2cccc(OC)c2)nc2cc(ccc12)C(=O)NCc1cccc(OC)c1
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InChI
InChI=1S/C28H30N4O5/c1-35-14-6-13-32-25-12-11-21(26(33)29-18-19-7-4-9-22(15-19)36-2)17-24(25)30-28(32)31-27(34)20-8-5-10-23(16-20)37-3/h4-5,7-12,15-17H,6,13-14,18H2,1-3H3,(H,29,33)(H,30,31,34)
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InChIKey
UOKXNLFDMGROKJ-UHFFFAOYSA-N
Physicochemical Property
logP
4.2723
Rotatable Bonds
11
Heavy Atom Count
37
Polar Areas
103.71
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
37

"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: 24779896
SID: 49704252
ChEMBL ID
CHEMBL1270221
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: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 2380 nM
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