General Information of the Compound
| Compound ID |
CP0421825
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| Compound Name |
(3R,3'S,9'S,12'R)-3'-methyl-9'-[5-(pyridin-2-yldisulfanyl)pentyl]spiro[1,2-dihydroindene-3,6'-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane]-2',5',8',11'-tetrone
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| Synonyms |
CHEMBL393260
Cyclo(-L-Am7(S2Py)-L-A1in-L-Ala-D-Pro-)
cyclo(-L-Am7(S2Py)-L-A1in-L-Ala-D-Pro-)
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| Structure |
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| Formula |
C30H37N5O4S2
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| Molecular Weight |
595.791
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@]2(CCc3ccccc23)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
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| InChI |
InChI=1S/C30H37N5O4S2/c1-20-28(38)35-18-9-13-24(35)27(37)33-23(12-3-2-8-19-40-41-25-14-6-7-17-31-25)26(36)34-30(29(39)32-20)16-15-21-10-4-5-11-22(21)30/h4-7,10-11,14,17,20,23-24H,2-3,8-9,12-13,15-16,18-19H2,1H3,(H,32,39)(H,33,37)(H,34,36)/t20-,23-,24+,30+/m0/s1
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| InChIKey |
ZGCIQVPLYZBUHQ-AEPSZFNXSA-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: PT03064, Histone deacetylase 6
Clinical Information about the Compound