daminozide   Click here for help

GtoPdb Ligand ID: 7025

Synonyms: B 995 | DMASA | SADH
PDB Ligand
Compound class: Synthetic organic
Comment: Daminozide was used as a plant growth regulator but was withdrawn from use following public concern over risks to health posed by long term exposure, although the evidence of the level of risk is controversial. Investigations are now under way to assess the utility of daminozide as a histone demethylase inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 69.64
Molecular weight 160.08
XLogP -1.14
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN(NC(=O)CCC(=O)O)C
Isomeric SMILES CN(NC(=O)CCC(=O)O)C
InChI InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
InChI Key NOQGZXFMHARMLW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(N',N'-dimethylhydrazinecarbonyl)propanoic acid
Synonyms Click here for help
B 995 | DMASA | SADH
Database Links Click here for help
CAS Registry No. 1596-84-5
ChEMBL Ligand CHEMBL2164243
GtoPdb PubChem SID 178103604
PubChem CID 15331
RCSB PDB Ligand DZA
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SynPHARM 79346 (in complex with PHD finger protein 8)
Wikipedia Daminozide

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Tocris
Daminozide
Cat. No. 4684