General Information of the Compound
| Compound ID |
CP0010838
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| Compound Name |
(5R,8S,11S)-11-[(E)-3,3-difluoro-4-sulfanylbut-1-enyl]-5-methyl-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
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| Structure |
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| Formula |
C21H26F2N4O4S3
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| Molecular Weight |
532.66
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| Canonical SMILES |
CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\C(F)(F)CS)n2
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| InChI |
InChI=1S/C21H26F2N4O4S3/c1-11(2)16-18(29)31-12(4-5-21(22,23)9-32)6-14(28)24-7-15-25-13(8-33-15)17-27-20(3,10-34-17)19(30)26-16/h4-5,8,11-12,16,32H,6-7,9-10H2,1-3H3,(H,24,28)(H,26,30)/b5-4+/t12-,16+,20+/m1/s1
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| InChIKey |
PDJURBSVOZANDU-STRUHDSTSA-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: PT00991, Histone deacetylase 1
Protein ID: PT00835, Histone deacetylase 2
Protein ID: PT01499, Histone deacetylase 8