AROTINOLOL

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 394E3P3B99

Structure
InChI Key BHIAIPWSVYSKJS-UHFFFAOYSA-N
Smile CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1
InChI
InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H21N3O2S3
Molecular Weight 371.55
AlogP 2.81
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 88.24
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 24.77
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - 3.84-6.63
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- - - 0.182 -

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 135569
ChEMBL CHEMBL93298
DrugBank DB09204
DrugCentral 243
EPA CompTox DTXSID3022619
FDA SRS 394E3P3B99
PubChem 2239
SureChEMBL SCHEMBL80713
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