General Information of the Compound
Compound ID
CP0467315
Compound Name
N-[1-[(Z)-[(cyanoamino)-[(2,6-dimethoxypyridin-3-yl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
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Structure
Formula
C24H32N6O5
Molecular Weight
484.557
Canonical SMILES
COc1ccc(NC(NC#N)=NC(NC(=O)Cc2ccc(OC)c(OC)c2)C(C)(C)C)c(OC)n1
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InChI
InChI=1S/C24H32N6O5/c1-24(2,3)22(28-19(31)13-15-8-10-17(32-4)18(12-15)33-5)30-23(26-14-25)27-16-9-11-20(34-6)29-21(16)35-7/h8-12,22H,13H2,1-7H3,(H,28,31)(H2,26,27,30)
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InChIKey
BRQNQXWNCOAPRB-UHFFFAOYSA-N
Physicochemical Property
logP
2.68568
Rotatable Bonds
9
Heavy Atom Count
35
Polar Areas
139.12
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
35

"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: 44139106
SID: 85094962
ChEMBL ID
CHEMBL523112
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: PT03917, P2X purinoceptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 12.59 nM
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   LI
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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 = 31.62 nM
   TI
   LI
   LO
   TS