General Information of the Compound
Compound ID
CP0472839
Compound Name
N-hydroxy-4-[(5-methoxy-14-methyl-15-oxo-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
C23H24N4O4
Molecular Weight
420.469
Canonical SMILES
COc1ccc2n(Cc3ccc(cc3)C(=O)NO)c3CN4CC(c3c2c1)C(=O)N(C)C4
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InChI
InChI=1S/C23H24N4O4/c1-25-13-26-11-18(23(25)29)21-17-9-16(31-2)7-8-19(17)27(20(21)12-26)10-14-3-5-15(6-4-14)22(28)24-30/h3-9,18,30H,10-13H2,1-2H3,(H,24,28)
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InChIKey
MFFAEZWLWWZBNA-UHFFFAOYSA-N
Physicochemical Property
logP
2.1459
Rotatable Bonds
4
Heavy Atom Count
31
Polar Areas
87.04
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
31

"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: 118884679
ChEMBL ID
CHEMBL4101480
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 = 0.16 nM
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   LI
   LO
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