General Information of the Compound
Compound ID
CP0494504
Compound Name
N-hydroxy-4-[(14-methyl-13,15-dioxo-5-phenylmethoxy-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
C29H26N4O5
Molecular Weight
510.55
Canonical SMILES
CN1C(=O)C2CN(Cc3c2c2cc(OCc4ccccc4)ccc2n3Cc2ccc(cc2)C(=O)NO)C1=O
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InChI
InChI=1S/C29H26N4O5/c1-31-28(35)23-15-32(29(31)36)16-25-26(23)22-13-21(38-17-19-5-3-2-4-6-19)11-12-24(22)33(25)14-18-7-9-20(10-8-18)27(34)30-37/h2-13,23,37H,14-17H2,1H3,(H,30,34)
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InChIKey
VHTGDRTYAKNAEN-UHFFFAOYSA-N
Physicochemical Property
logP
3.8788
Rotatable Bonds
6
Heavy Atom Count
38
Polar Areas
104.11
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
38

"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: 118884505
ChEMBL ID
CHEMBL4082520
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 = 0.08 nM
   TI
   LI
   LO
   TS