General Information of the Compound
Compound ID
CP0551060
Compound Name
N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]-2-(2-iodophenyl)acetamide
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Structure
Formula
C27H20IN3O3
Molecular Weight
561.379
Canonical SMILES
Ic1ccccc1CC(=O)Nc1ccc(cc1)N1c2ccc3ccccc3c2NC(=O)CC1=O
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InChI
InChI=1S/C27H20IN3O3/c28-22-8-4-2-6-18(22)15-24(32)29-19-10-12-20(13-11-19)31-23-14-9-17-5-1-3-7-21(17)27(23)30-25(33)16-26(31)34/h1-14H,15-16H2,(H,29,32)(H,30,33)
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InChIKey
MMUUFNLLOMFEOU-UHFFFAOYSA-N
Physicochemical Property
logP
5.6325
Rotatable Bonds
4
Heavy Atom Count
34
Polar Areas
78.51
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
34

"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: 155530831
ChEMBL ID
CHEMBL4464823
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 = 430 nM
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