General Information of the Compound
Compound ID
CP0870839
Compound Name
7-Ethyl-4-methyl-2-styryl-1,4,6,7-tetrahydro-1,3,4,5a,8-pentaaza-as-indacen-5-one
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Formula
C18H19N5O
Molecular Weight
321.384
Canonical SMILES
CC[C@@H]1CN2C(=O)N(C)c3[nH]c(/C=C/c4ccccc4)nc3C2=N1
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InChI
InChI=1S/C18H19N5O/c1-3-13-11-23-17(19-13)15-16(22(2)18(23)24)21-14(20-15)10-9-12-7-5-4-6-8-12/h4-10,13H,3,11H2,1-2H3,(H,20,21)/b10-9+/t13-/m1/s1
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InChIKey
IRVOHUFHTRNURC-WTNCMQEWSA-N
Physicochemical Property
logP
2.9907
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
64.59
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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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ChEMBL ID
CHEMBL1788230
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 = 640 nM
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