General Information of the Compound
| Compound ID |
CP0950479
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| Compound Name |
tert-Butyl (S)-22-Amino-1-(7-fluoro-5-oxo-1-thioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl)-5,21-dioxo-8,11,14,17-tetraoxa-4,20-diazapentacosan-25-oate
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| Formula |
C32H48FN7O9S
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| Molecular Weight |
725.841
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| Canonical SMILES |
CC(C)(C)OC(=O)CC[C@H](N)C(=O)NCCOCCOCCOCCOCCC(=O)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
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| InChI |
InChI=1S/C32H48FN7O9S/c1-32(2,3)49-27(42)8-6-24(34)28(43)36-11-14-46-16-18-48-20-19-47-17-15-45-13-9-26(41)35-10-4-12-39-29(44)23-21-22(33)5-7-25(23)40-30(39)37-38-31(40)50/h5,7,21,24H,4,6,8-20,34H2,1-3H3,(H,35,41)(H,36,43)(H,38,50)/t24-/m0/s1
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| InChIKey |
KCHZRYLWSSSQIS-DEOSSOPVSA-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