General Information of the Compound
| Compound ID |
CP0459853
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| Compound Name |
(3S,9S,12R)-6,6-dimethyl-3-(3-phenylpropyl)-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 |
CHEMBL391384
Cyclo(-L-Am7(S2Py)-Aib-L-Ph5-D-Pro-)
cyclo(-L-Am7(S2Py)-Aib-L-Ph5-D-Pro-)
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| Structure |
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| Formula |
C32H43N5O4S2
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| Molecular Weight |
625.861
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| Canonical SMILES |
CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCc2ccccc2)NC1=O
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| InChI |
InChI=1S/C32H43N5O4S2/c1-32(2)31(41)35-25(17-11-15-23-13-5-3-6-14-23)30(40)37-21-12-18-26(37)29(39)34-24(28(38)36-32)16-7-4-10-22-42-43-27-19-8-9-20-33-27/h3,5-6,8-9,13-14,19-20,24-26H,4,7,10-12,15-18,21-22H2,1-2H3,(H,34,39)(H,35,41)(H,36,38)/t24-,25-,26+/m0/s1
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| InChIKey |
DIIWIWBDXZTFQP-KKUQBAQOSA-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