General Information of the Compound
Compound ID
CP0877805
Compound Name
N-n-Butyl-5H-dibenz[b,f]azepine-5-carboxamide
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Structure
Formula
C19H20N2O
Molecular Weight
292.382
Canonical SMILES
CCCCNC(=O)N1c2ccccc2C=Cc2ccccc21
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InChI
InChI=1S/C19H20N2O/c1-2-3-14-20-19(22)21-17-10-6-4-8-15(17)12-13-16-9-5-7-11-18(16)21/h4-13H,2-3,14H2,1H3,(H,20,22)
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InChIKey
ZVYKJEWDHFIMMF-UHFFFAOYSA-N
Physicochemical Property
logP
4.8182
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
32.34
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: 76321046
ChEMBL ID
CHEMBL3103374
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 >= 100000 nM
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