General Information of the Compound
| Compound ID |
CP0496587
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| Compound Name |
(3S,9S,12R)-3-(hydroxymethyl)-6,6-dimethyl-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 |
CHEMBL393961
Cyclo(-L-Am7(S2Py)-Aib-L-Ser-D-Pro-)
cyclo(-L-Am7(S2Py)-Aib-L-Ser-D-Pro-)
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| Structure |
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| Formula |
C24H35N5O5S2
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| Molecular Weight |
537.708
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| Canonical SMILES |
CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC1=O
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| InChI |
InChI=1S/C24H35N5O5S2/c1-24(2)23(34)27-17(15-30)22(33)29-13-8-10-18(29)21(32)26-16(20(31)28-24)9-4-3-7-14-35-36-19-11-5-6-12-25-19/h5-6,11-12,16-18,30H,3-4,7-10,13-15H2,1-2H3,(H,26,32)(H,27,34)(H,28,31)/t16-,17-,18+/m0/s1
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| InChIKey |
HNLHPMBNXUOXHG-OKZBNKHCSA-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