General Information of the Compound
Compound ID
CP0544916
Compound Name
US9409917, 9
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Structure
Formula
C17H16Cl2N2O3
Molecular Weight
367.232
Canonical SMILES
OC[C@@H](NC(=O)[C@H]1CCOc2ncccc12)c1ccc(Cl)cc1Cl
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InChI
InChI=1S/C17H16Cl2N2O3/c18-10-3-4-13(14(19)8-10)15(9-22)21-16(23)11-5-7-24-17-12(11)2-1-6-20-17/h1-4,6,8,11,15,22H,5,7,9H2,(H,21,23)/t11-,15+/m0/s1
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InChIKey
GACLCUGVJCORSZ-XHDPSFHLSA-N
Physicochemical Property
logP
3.1043
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
71.45
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 129625791
ChEMBL ID
CHEMBL3985187
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: PT01449, P2X purinoceptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 70.8 nM
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