General Information of the Compound
Compound ID
CP0571108
Compound Name
2-[2-chloro-7-[(4-chlorophenyl)methyl]-6-morpholin-4-yl-8-oxopurin-9-yl]-N-(4-chlorophenyl)acetamide
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Structure
Formula
C24H21Cl3N6O3
Molecular Weight
547.83
Canonical SMILES
Clc1ccc(Cn2c3c(nc(Cl)nc3n(CC(=O)Nc3ccc(Cl)cc3)c2=O)N2CCOCC2)cc1
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InChI
InChI=1S/C24H21Cl3N6O3/c25-16-3-1-15(2-4-16)13-32-20-21(31-9-11-36-12-10-31)29-23(27)30-22(20)33(24(32)35)14-19(34)28-18-7-5-17(26)6-8-18/h1-8H,9-14H2,(H,28,34)
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InChIKey
ZKPPECAMJDRQNC-UHFFFAOYSA-N
Physicochemical Property
logP
4.0768
Rotatable Bonds
6
Heavy Atom Count
36
Polar Areas
94.28
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
36

"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: 168273716
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: PT03393, P2X purinoceptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 3070 nM
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