General Information of the Compound
Compound ID
CP0378502
Compound Name
1-Benzyl-3-cyclohexylmethyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
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Structure
Formula
C23H24N4O2
Molecular Weight
388.471
Canonical SMILES
O=c1n(Cc2ccccc2)c2nc3ccccn3c2c(=O)n1CC1CCCCC1
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InChI
InChI=1S/C23H24N4O2/c28-22-20-21(24-19-13-7-8-14-25(19)20)26(15-17-9-3-1-4-10-17)23(29)27(22)16-18-11-5-2-6-12-18/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15-16H2
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InChIKey
FTEIUMZWLUBTGL-UHFFFAOYSA-N
Physicochemical Property
logP
3.4395
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
61.3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 10949114
SID: 16002741
ChEMBL ID
CHEMBL325010
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: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 114 nM
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   LI
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   TS