APABETALONE

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 8R4A7GDZ1D

Structure
InChI Key NETXMUIMUZJUTB-UHFFFAOYSA-N
Smile COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1
InChI
InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22N2O5
Molecular Weight 370.41
AlogP 2.6
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 93.67
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Bromodomain and extra-terminal motif (BET) inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 1.387
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- 1689 - - 26.69-86.9
Epigenetic regulator Reader Bromodomain
- 40-12700 130-8930 135-1142 25-99

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Coronary Disease 3 D003327 ClinicalTrials
Diabetes Mellitus 2 D003920 ClinicalTrials
Hypertension, Pulmonary 2 D006976 ClinicalTrials
Severe Acute Respiratory Syndrome 2 D045169 ClinicalTrials
Fabry Disease 1 D000795 ClinicalTrials
Kidney Failure, Chronic 1 D007676 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL2393130
DrugBank DB12000
EPA CompTox DTXSID90146502
FDA SRS 8R4A7GDZ1D
Guide to Pharmacology 7034
PDB 1K0
SureChEMBL SCHEMBL17002023
ZINC ZINC000043199551
CONTENTS