OBP-801

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Synonyms
Status
Molecule Category Free-form
UNII 30Q3VS5HZ4

Structure

InChI Key XFLBOEMFLGLWFF-HDXRNPEWSA-N
Smiles CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)C[C@@H]1O
InChI
InChI=1S/C20H31N3O6S2/c1-11(2)18-15(24)9-17(26)29-13-6-4-5-7-30-31-10-14(20(28)23-18)22-19(27)12(3)21-16(25)8-13/h4,6,11-15,18,24H,5,7-10H2,1-3H3,(H,21,25)(H,22,27)(H,23,28)/b6-4+/t12-,13-,14-,15+,18-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H31N3O6S2
Molecular Weight 473.62
AlogP 0.52
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 133.83
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- 3.3 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3.3 - - -

Cross References

Resources Reference
ChEMBL CHEMBL3126832
DrugBank DB12279
FDA SRS 30Q3VS5HZ4
PubChem 11178958
SureChEMBL SCHEMBL8063682
ZINC ZINC000013917051
CONTENTS