DIETHYL 4-((S)-2-((R)-2-HYDROXY-2-(4-HYDROXY-3-(METHYLSULFONAMIDO)PHENYL)ETHYLAMINO)-2-(4-METHOXYPHENYL)PROPANAMIDO)PHENYLPHOSPHONATE

/static/temp/default.svg Search structure
Synonyms
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key IJWRYRBQCVSBIF-YTMVLYRLSA-N
Smiles CCOP(=O)(OCC)c1ccc(NC(=O)[C@@](C)(NC[C@H](O)c2ccc(O)c(NS(=O)(=O)C)c2)c3ccc(OC)cc3)cc1
InChI
InChI=1S/C29H38N3O9PS/c1-6-40-42(36,41-7-2)24-15-11-22(12-16-24)31-28(35)29(3,21-9-13-23(39-4)14-10-21)30-19-27(34)20-8-17-26(33)25(18-20)32-43(5,37)38/h8-18,27,30,32-34H,6-7,19H2,1-5H3,(H,31,35)/t27-,29-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H38N3O9PS
Molecular Weight 635.67
AlogP 2.12
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 15.0
Polar Surface Area 190.7
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 43.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- - - 93 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 93 -

Cross References

Resources Reference
ChEMBL CHEMBL401068
PubChem 44444151
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