ACT-462206

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UKNOWN
UNII: 64ONO62P28

Structure
InChI Key NHPQGZOBHSVTAQ-IBGZPJMESA-N
Smile COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cc(C)cc(C)c2)cc1
InChI
InChI=1S/C20H24N2O4S/c1-14-11-15(2)13-16(12-14)21-20(23)19-5-4-10-22(19)27(24,25)18-8-6-17(26-3)7-9-18/h6-9,11-13,19H,4-5,10H2,1-3H3,(H,21,23)/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H24N2O4S
Molecular Weight 388.49
AlogP 3.1
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 75.71
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 15000 - - -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Orexin receptor
- 11-11 - 1 -

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL3597952
FDA SRS 64ONO62P28
Guide to Pharmacology 9303
PDB NRZ
SureChEMBL SCHEMBL2704391
ZINC ZINC000009068446
CONTENTS