General Information of the Compound
Compound ID
CP0380023
Compound Name
N-propan-2-ylbenzo[b][1]benzazepine-11-carboxamide
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Structure
Formula
C18H18N2O
Molecular Weight
278.355
Canonical SMILES
CC(C)NC(=O)N1c2ccccc2C=Cc2ccccc12
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InChI
InChI=1S/C18H18N2O/c1-13(2)19-18(21)20-16-9-5-3-7-14(16)11-12-15-8-4-6-10-17(15)20/h3-13H,1-2H3,(H,19,21)
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InChIKey
MTUJKQZUNMFTMO-UHFFFAOYSA-N
Physicochemical Property
logP
4.4265
Rotatable Bonds
1
Heavy Atom Count
21
Polar Areas
32.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
21

"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: 76331935
ChEMBL ID
CHEMBL3103404
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 = 19200 nM
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