General Information of the Compound
Compound ID
CP0574913
Compound Name
N-hydroxy-4-[(E)-3-oxo-3-[4-[(3R,4S)-2-oxo-3,4-diphenylazetidin-1-yl]piperidin-1-yl]prop-1-enyl]benzamide
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Structure
Formula
C30H29N3O4
Molecular Weight
495.579
Canonical SMILES
ONC(=O)c1ccc(\C=C\C(=O)N2CCC(CC2)N2[C@@H]([C@H](C2=O)c2ccccc2)c2ccccc2)cc1
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InChI
InChI=1S/C30H29N3O4/c34-26(16-13-21-11-14-24(15-12-21)29(35)31-37)32-19-17-25(18-20-32)33-28(23-9-5-2-6-10-23)27(30(33)36)22-7-3-1-4-8-22/h1-16,25,27-28,37H,17-20H2,(H,31,35)/b16-13+/t27-,28-/m1/s1
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InChIKey
DHMHACPDEGBJGG-IFNJAHOJSA-N
Physicochemical Property
logP
4.1771
Rotatable Bonds
6
Heavy Atom Count
37
Polar Areas
89.95
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
37

"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: 168272606
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
IC50 = 130 nM
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