General Information of the Compound
Compound ID
CP0395749
Compound Name
2-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3,5,7,9,12,14,16,18-nonaene-2-carboxamide
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Structure
Formula
C19H14N2O
Molecular Weight
286.334
Canonical SMILES
NC(=O)N1c2ccccc2C=Cc2c1ccc1ccccc21
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InChI
InChI=1S/C19H14N2O/c20-19(22)21-17-8-4-2-6-14(17)9-11-16-15-7-3-1-5-13(15)10-12-18(16)21/h1-12H,(H2,20,22)
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InChIKey
HNOWBOJYKLWIJN-UHFFFAOYSA-N
Physicochemical Property
logP
4.5404
Rotatable Bonds
0
Heavy Atom Count
22
Polar Areas
46.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
22

"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: 76324697
ChEMBL ID
CHEMBL3103392
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: PT02908, P2X purinoceptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1 Homo sapiens (Human)  1
1
IC50 = 51400 nM
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