General Information of the Compound
Compound ID
CP0521991
Compound Name
2-amino-N-(3-methoxybenzyl)-1-(3-methoxypropyl)-1H-benzo[d]imidazole-5-carboxamide
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Structure
Formula
C20H24N4O3
Molecular Weight
368.437
Canonical SMILES
COCCCn1c(N)nc2cc(ccc12)C(=O)NCc1cccc(OC)c1
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InChI
InChI=1S/C20H24N4O3/c1-26-10-4-9-24-18-8-7-15(12-17(18)23-20(24)21)19(25)22-13-14-5-3-6-16(11-14)27-2/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H2,21,23)(H,22,25)
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InChIKey
AMZVEZIEXWADNU-UHFFFAOYSA-N
Physicochemical Property
logP
2.5936
Rotatable Bonds
8
Heavy Atom Count
27
Polar Areas
91.4
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
27

"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: 52942290
ChEMBL ID
CHEMBL1269899
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 = 6770 nM
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