General Information of the Compound
| Compound ID |
CP0004960
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| Compound Name |
(5R,8S,11R)-12,12-difluoro-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3,17-dithia-7,10,14,19,20-pentazatricyclo[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 |
C21H27F2N5O3S3
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| Molecular Weight |
531.676
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| Canonical SMILES |
CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C(F)(F)[C@H](NC1=O)\C=C\CCS)n2
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| InChI |
InChI=1S/C21H27F2N5O3S3/c1-11(2)15-16(29)26-13(6-4-5-7-32)21(22,23)19(31)24-8-14-25-12(9-33-14)17-28-20(3,10-34-17)18(30)27-15/h4,6,9,11,13,15,32H,5,7-8,10H2,1-3H3,(H,24,31)(H,26,29)(H,27,30)/b6-4+/t13-,15+,20+/m1/s1
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| InChIKey |
KWYJMURUTYYRHS-SOPVHIDDSA-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