General Information of the Compound
| Compound ID |
CP0012571
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| Compound Name |
(4Z,7S,10S)-7-(4-aminobutyl)-4-ethylidene-10-[(E)-4-(heptyldisulfanyl)but-1-enyl]-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone
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| Structure |
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| Formula |
C29H45N5O5S3
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| Molecular Weight |
639.91
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| Canonical SMILES |
CCCCCCCSSCC\C=C\[C@@H]1CC(=O)NCc2nc(cs2)C(=O)N\C(=C/C)C(=O)N[C@@H](CCCCN)C(=O)O1
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| InChI |
InChI=1S/C29H45N5O5S3/c1-3-5-6-7-11-16-41-42-17-12-9-13-21-18-25(35)31-19-26-32-24(20-40-26)28(37)33-22(4-2)27(36)34-23(29(38)39-21)14-8-10-15-30/h4,9,13,20-21,23H,3,5-8,10-12,14-19,30H2,1-2H3,(H,31,35)(H,33,37)(H,34,36)/b13-9+,22-4-/t21-,23+/m1/s1
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| InChIKey |
ZGKVKLQBOOZORR-AMGPRCMWSA-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: PT02410, Histone deacetylase 11
Protein ID: PT00835, Histone deacetylase 2
Protein ID: PT00994, Histone deacetylase 4
Protein ID: PT00996, Histone deacetylase 5
Protein ID: PT01213, Histone deacetylase 6
Protein ID: PT01807, Histone deacetylase 7
Protein ID: PT01499, Histone deacetylase 8
Protein ID: PT01946, Histone deacetylase 9
Protein ID: PT01443, Polyamine deacetylase HDAC10