General Information of the Compound
Compound ID
CP0465665
Compound Name
N-hydroxy-4-[(14-methyl-15-oxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]benzamide
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Structure
Formula
C22H22N4O3
Molecular Weight
390.443
Canonical SMILES
CN1CN2CC(c3c(C2)n(Cc2ccc(cc2)C(=O)NO)c2ccccc32)C1=O
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InChI
InChI=1S/C22H22N4O3/c1-24-13-25-11-17(22(24)28)20-16-4-2-3-5-18(16)26(19(20)12-25)10-14-6-8-15(9-7-14)21(27)23-29/h2-9,17,29H,10-13H2,1H3,(H,23,27)
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InChIKey
ZNIMBGDYTMHQRA-UHFFFAOYSA-N
Physicochemical Property
logP
2.1373
Rotatable Bonds
3
Heavy Atom Count
29
Polar Areas
77.81
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 118884591
ChEMBL ID
CHEMBL4074800
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 = 0.23 nM
   TI
   LI
   LO
   TS