General Information of the Compound
| Compound ID |
CP0453805
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| Compound Name |
(5S,11S,13aR)-5-((S)-sec-butyl)-8,8-dimethyl-11-[5-(pyridin-2-yldisulfanyl)-pentyl]-decahydro-3a,6,9,12-tetraaza-cyclopentacyclododecene-4,7,10,13-tetraone
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| Structure |
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| Formula |
C27H41N5O4S2
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| Molecular Weight |
563.79
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)C(C)(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
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| InChI |
InChI=1S/C27H41N5O4S2/c1-5-18(2)22-25(35)32-16-11-13-20(32)24(34)29-19(23(33)31-27(3,4)26(36)30-22)12-7-6-10-17-37-38-21-14-8-9-15-28-21/h8-9,14-15,18-20,22H,5-7,10-13,16-17H2,1-4H3,(H,29,34)(H,30,36)(H,31,33)/t18-,19-,20+,22-/m0/s1
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| InChIKey |
AAWQZDISLGHBGI-KEZQHZCBSA-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: PT00994, Histone deacetylase 4
Protein ID: PT01213, Histone deacetylase 6