General Information of the Compound
| Compound ID |
CP0552950
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| Compound Name |
tert-butyl N-[4-[2-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propylamino]-2-oxoethyl]phenyl]carbamate
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| Formula |
C25H27FN6O4S
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| Molecular Weight |
526.594
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| Canonical SMILES |
CC(C)(C)OC(=O)Nc1ccc(CC(=O)NCCCn2c3n[nH]c(=S)n3c3ccc(F)cc3c2=O)cc1
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| InChI |
InChI=1S/C25H27FN6O4S/c1-25(2,3)36-24(35)28-17-8-5-15(6-9-17)13-20(33)27-11-4-12-31-21(34)18-14-16(26)7-10-19(18)32-22(31)29-30-23(32)37/h5-10,14H,4,11-13H2,1-3H3,(H,27,33)(H,28,35)(H,30,37)
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| InChIKey |
AKGYWCZMZBGMDX-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