3-(4-FORMYL-1-METHYL-1H-PYRROL-2-YL)-N-HYDROXYACRYLAMIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key HNAPFMFAGIZCIF-NSCUHMNNSA-N
Smiles Cn1cc(C=O)cc1\C=C\C(=O)NO
InChI
InChI=1S/C9H10N2O3/c1-11-5-7(6-12)4-8(11)2-3-9(13)10-14/h2-6,14H,1H3,(H,10,13)/b3-2+

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10N2O3
Molecular Weight 194.19
AlogP 0.66
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 71.33
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 14.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- 12250 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 12250 - - -

Cross References

Resources Reference
ChEMBL CHEMBL552058
PubChem 45270754
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