General Information of the Compound
| Compound ID |
CP0435266
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| Compound Name |
N-[1-[[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
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| Structure |
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| Formula |
C26H28N6O3
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| Molecular Weight |
472.549
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| Canonical SMILES |
CC(C)(C)C(NC(=O)Cc1ccc2OCCOc2c1)N=C(NC#N)Nc1cccc2ncccc12
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| InChI |
InChI=1S/C26H28N6O3/c1-26(2,3)24(31-23(33)15-17-9-10-21-22(14-17)35-13-12-34-21)32-25(29-16-27)30-20-8-4-7-19-18(20)6-5-11-28-19/h4-11,14,24H,12-13,15H2,1-3H3,(H,31,33)(H2,29,30,32)
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| InChIKey |
LXTUNZBLGXJNBQ-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