General Information of the Compound
Compound ID
CP0421827
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
Formula
C24H35N5O4S2
Molecular Weight
521.709
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
Physicochemical Property
logP
2.2712
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
120.5
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
35

"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).

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PubChem ID
CID: 44437883
ChEMBL ID
CHEMBL238596
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00991, Histone deacetylase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  2
1
IC50 = 9.4 nM
   TI
   LI
   LO
   TS
2
IC50 = 94 nM
   TI
   LI
   LO
   TS
Protein ID: PT00994, Histone deacetylase 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  2
1
IC50 = 5.2 nM
   TI
   LI
   LO
   TS
2
IC50 = 52 nM
   TI
   LI
   LO
   TS
Protein ID: PT03064, Histone deacetylase 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 43 nM
   TI
   LI
   LO
   TS
Protein ID: PT01213, Histone deacetylase 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 430 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Cyclo(-L-Am7(S2Py)-Aib-L-Ala-D-Pro-) )
Drug Name Cyclo(-L-Am7(S2Py)-Aib-L-Ala-D-Pro-)
Target(s)
Histone deacetylase 6 (HDAC6)
Inhibitor
Histone deacetylase 1 (HDAC1)
Inhibitor
Histone deacetylase 4 (HDAC4)
Inhibitor