General Information of the Compound
| Compound ID |
CP0449109
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| Compound Name |
(3S,9S,12R)-6,6-dimethyl-3-(2-phenylethyl)-9-[5-(pyridin-2-yldisulfanyl)pentyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
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| Synonyms |
CHEMBL391383
Cyclo(-L-Am7(S2Py)-Aib-L-Ph4-D-Pro-)
cyclo(-L-Am7(S2Py)-Aib-L-Ph4-D-Pro-)
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| Structure |
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| Formula |
C31H41N5O4S2
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| Molecular Weight |
611.834
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| Canonical SMILES |
CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCc2ccccc2)NC1=O
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| InChI |
InChI=1S/C31H41N5O4S2/c1-31(2)30(40)34-24(18-17-22-12-5-3-6-13-22)29(39)36-20-11-15-25(36)28(38)33-23(27(37)35-31)14-7-4-10-21-41-42-26-16-8-9-19-32-26/h3,5-6,8-9,12-13,16,19,23-25H,4,7,10-11,14-15,17-18,20-21H2,1-2H3,(H,33,38)(H,34,40)(H,35,37)/t23-,24-,25+/m0/s1
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| InChIKey |
VOORCQROXYSHCG-CCDWMCETSA-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