General Information of the Compound
Compound ID
CP0453543
Compound Name
N-hydroxy-4-[[3-hydroxypropyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]benzamide
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Structure
Formula
C19H23N3O5
Molecular Weight
373.409
Canonical SMILES
COc1ccccc1NC(=O)N(CCCO)Cc1ccc(cc1)C(=O)NO
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InChI
InChI=1S/C19H23N3O5/c1-27-17-6-3-2-5-16(17)20-19(25)22(11-4-12-23)13-14-7-9-15(10-8-14)18(24)21-26/h2-3,5-10,23,26H,4,11-13H2,1H3,(H,20,25)(H,21,24)
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InChIKey
MQGIMYGUJWRQDY-UHFFFAOYSA-N
Physicochemical Property
logP
2.2307
Rotatable Bonds
8
Heavy Atom Count
27
Polar Areas
111.13
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 71462625
SID: 163501709
ChEMBL ID
CHEMBL2179249
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: PT00991, Histone deacetylase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 1910 nM
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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 = 2.38 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000087 B16 Mus musculus (Mouse)  1
1
GI50 > 100000 nM
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