General Information of the Compound
Compound ID
CP0494503
Compound Name
N-hydroxy-4-[(5-methoxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzamide
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Structure
Formula
C23H22N4O5
Molecular Weight
434.452
Canonical SMILES
COc1ccc2n(Cc3ccc(cc3)C(=O)NO)c3CN4CC(c3c2c1)C(=O)N(C)C4=O
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InChI
InChI=1S/C23H22N4O5/c1-25-22(29)17-11-26(23(25)30)12-19-20(17)16-9-15(32-2)7-8-18(16)27(19)10-13-3-5-14(6-4-13)21(28)24-31/h3-9,17,31H,10-12H2,1-2H3,(H,24,28)
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InChIKey
HDARVHRSUDNPTF-UHFFFAOYSA-N
Physicochemical Property
logP
2.3084
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
104.11
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
32

"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: 130238420
ChEMBL ID
CHEMBL4100534
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: PT01213, Histone deacetylase 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 0.15 nM
   TI
   LI
   LO
   TS