santacruzamate A   Click here for help

GtoPdb Ligand ID: 7916

Synonyms: CAY10683
Compound class: Synthetic organic
Comment: Santacruzamate A is a cytotoxin, isolated from a cyanobacterium resembling the genus Symploca. Chemically, it has structural features in similarity with the clinically approved histone deacetylase (HDAC) inhibitor vorinostat (aka SAHA), and like vorinostat, acts as a potent and selective HDAC inhibitor [1]. It exhibits selectivity for the type I HDAC, HDAC2 compared to type II HDACs.
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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 11
Topological polar surface area 67.43
Molecular weight 278.16
XLogP 1.86
No. Lipinski's rules broken 0
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Canonical SMILES CCOC(=O)NCCCC(=O)NCCc1ccccc1
Isomeric SMILES CCOC(=O)NCCCC(=O)NCCc1ccccc1
InChI InChI=1S/C15H22N2O3/c1-2-20-15(19)17-11-6-9-14(18)16-12-10-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,18)(H,17,19)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
ethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate
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Database Links Click here for help
CAS Registry No. 1477949-42-0 (source: Scifinder)
ChEMBL Ligand CHEMBL3086767
GtoPdb PubChem SID 249565599
PubChem CID 72946782
Search Google for chemical match using the InChIKey HTOYBIILVCHURC-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey HTOYBIILVCHURC-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey HTOYBIILVCHURC-UHFFFAOYSA-N