General Information of the Compound
Compound ID
CP0387878
Compound Name
N-pyridin-4-ylbenzo[b][1]benzazepine-11-carboxamide
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Structure
Formula
C20H15N3O
Molecular Weight
313.36
Canonical SMILES
O=C(Nc1ccncc1)N1c2ccccc2C=Cc2ccccc12
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InChI
InChI=1S/C20H15N3O/c24-20(22-17-11-13-21-14-12-17)23-18-7-3-1-5-15(18)9-10-16-6-2-4-8-19(16)23/h1-14H,(H,21,22,24)
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InChIKey
QLVXAFDWPXCTOS-UHFFFAOYSA-N
Physicochemical Property
logP
4.9356
Rotatable Bonds
1
Heavy Atom Count
24
Polar Areas
45.23
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
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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PubChem ID
CID: 76331933
ChEMBL ID
CHEMBL3103384
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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   LI
   LO
   TS