General Information of the Compound
| Compound ID |
CP0435264
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| Compound Name |
N-[1-[[(cyanoamino)-[(2-methylpyridin-3-yl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide
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| Structure |
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| Formula |
C22H28N6OS
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| Molecular Weight |
424.574
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| Canonical SMILES |
CSc1ccc(CC(=O)NC(N=C(NC#N)Nc2cccnc2C)C(C)(C)C)cc1
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| InChI |
InChI=1S/C22H28N6OS/c1-15-18(7-6-12-24-15)26-21(25-14-23)28-20(22(2,3)4)27-19(29)13-16-8-10-17(30-5)11-9-16/h6-12,20H,13H2,1-5H3,(H,27,29)(H2,25,26,28)
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| InChIKey |
RUQCYEXVQDXBLC-UHFFFAOYSA-N
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| Physicochemical Property |
"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). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01449, P2X purinoceptor 7
Protein ID: PT03917, P2X purinoceptor 7