General Information of the Compound
| Compound ID |
CP0421827
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| Compound Name |
(5S,11S,13aR)-5,8,8-trimethyl-11-[5-(pyridin-2-yldisulfanyl)-pentyl]-decahydro-3a,6,9,12-tetraaza-cyclopetacyclododecene-4,7,10,13-tetraone
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| Synonyms |
BDBM50222727
CHEMBL238596
Cyclo(-L-Am7(S2Py)-Aib-L-Ala-D-Pro-)
cyclo(-L-Am7(S2Py)-Aib-L-Ala-D-Pro-)
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| Structure |
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| Formula |
C24H35N5O4S2
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| Molecular Weight |
521.709
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| Canonical SMILES |
C[C@@H]1NC(=O)C(C)(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
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| InChI |
InChI=1S/C24H35N5O4S2/c1-16-22(32)29-14-9-11-18(29)21(31)27-17(20(30)28-24(2,3)23(33)26-16)10-5-4-8-15-34-35-19-12-6-7-13-25-19/h6-7,12-13,16-18H,4-5,8-11,14-15H2,1-3H3,(H,26,33)(H,27,31)(H,28,30)/t16-,17-,18+/m0/s1
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| InChIKey |
SNOZDSAKXKVXTD-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
Protein ID: PT01213, Histone deacetylase 6
Clinical Information about the Compound