General Information of the Compound
| Compound ID |
CP0445443
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| Compound Name |
N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide
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| Structure |
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| Formula |
C25H28N6OS
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| Molecular Weight |
460.607
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| Canonical SMILES |
CSc1ccc(CC(=O)NC(N=C(NC#N)Nc2cccc3ncccc23)C(C)(C)C)cc1
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| InChI |
InChI=1S/C25H28N6OS/c1-25(2,3)23(30-22(32)15-17-10-12-18(33-4)13-11-17)31-24(28-16-26)29-21-9-5-8-20-19(21)7-6-14-27-20/h5-14,23H,15H2,1-4H3,(H,30,32)(H2,28,29,31)
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| InChIKey |
HFCMVXMNUZWGLN-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: PT03917, P2X purinoceptor 7
Protein ID: PT01449, P2X purinoceptor 7