SP-420

Search structure
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: WBX54NZ436

Structure
InChI Key YASYAEVZKXPYIZ-MRXNPFEDSA-N
Smile COCCOCCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1
InChI
InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H21NO6S
Molecular Weight 355.41
AlogP 1.77
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 97.58
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 24.0

Pharmacology

Action Mechanism of Action Reference
SEQUESTERING AGENT Iron sequestering agent
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 18.24
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -11.36--6.58

Cross References

Resources Reference
ChEMBL CHEMBL1092665
DrugBank DB16069
FDA SRS WBX54NZ436
PubChem 135511704
SureChEMBL SCHEMBL1314903
ZINC ZINC000084466381
CONTENTS