General Information of the Compound
Compound ID
CP0134749
Compound Name
N,N-diethylbenzo[b][1]benzazepine-11-carboxamide
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Structure
Formula
C19H20N2O
Molecular Weight
292.382
Canonical SMILES
CCN(CC)C(=O)N1c2ccccc2C=Cc2ccccc12
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InChI
InChI=1S/C19H20N2O/c1-3-20(4-2)19(22)21-17-11-7-5-9-15(17)13-14-16-10-6-8-12-18(16)21/h5-14H,3-4H2,1-2H3
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InChIKey
TXPHORZRPXNFCG-UHFFFAOYSA-N
Physicochemical Property
logP
4.7703
Rotatable Bonds
2
Heavy Atom Count
22
Polar Areas
23.55
Hydrogen Bond Donor Count
0
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: 766793
ChEMBL ID
CHEMBL1483754
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: PT04758, P2X purinoceptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1 Homo sapiens (Human)  1
1
IC50 = 25200 nM
   TI
   LI
   LO
   TS
Protein ID: PT04148, P2X purinoceptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1 Homo sapiens (Human)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS
Protein ID: PT03393, P2X purinoceptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1 Homo sapiens (Human)  1
1
IC50 = 14200 nM
   TI
   LI
   LO
   TS
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 = 11400 nM
   TI
   LI
   LO
   TS
Protein ID: PT01449, P2X purinoceptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1 Homo sapiens (Human)  1
1
IC50 = 69800 nM
   TI
   LI
   LO
   TS