General Information of the Compound
Compound ID
CP0526301
Compound Name
2-(2-chlorobenzamido)-N-(3-methoxybenzyl)-1-(3-methoxypropyl)-1H-benzo[d]imidazole-5-carboxamide
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Structure
Formula
C27H27ClN4O4
Molecular Weight
506.99
Canonical SMILES
COCCCn1c(NC(=O)c2ccccc2Cl)nc2cc(ccc12)C(=O)NCc1cccc(OC)c1
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InChI
InChI=1S/C27H27ClN4O4/c1-35-14-6-13-32-24-12-11-19(25(33)29-17-18-7-5-8-20(15-18)36-2)16-23(24)30-27(32)31-26(34)21-9-3-4-10-22(21)28/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3,(H,29,33)(H,30,31,34)
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InChIKey
LKIMEJFTFONMOG-UHFFFAOYSA-N
Physicochemical Property
logP
4.9171
Rotatable Bonds
10
Heavy Atom Count
36
Polar Areas
94.48
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
36

"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: 24779898
SID: 49704254
ChEMBL ID
CHEMBL1270222
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 = 4710 nM
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