3-((R)-2-((R)-2-HYDROXY-2-(4-(PHENYLCARBAMOYL)PHENYL)ETHYLAMINO)PROPYL)-1H-INDOL-7-YL METHANESULFONATE

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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 IQESKMUIWATIEL-KOSHJBKYSA-N
Smiles C[C@H](Cc1c[nH]c2c(OS(=O)(=O)C)cccc12)NC[C@H](O)c3ccc(cc3)C(=O)Nc4ccccc4
InChI
InChI=1S/C27H29N3O5S/c1-18(15-21-16-29-26-23(21)9-6-10-25(26)35-36(2,33)34)28-17-24(31)19-11-13-20(14-12-19)27(32)30-22-7-4-3-5-8-22/h3-14,16,18,24,28-29,31H,15,17H2,1-2H3,(H,30,32)/t18-,24+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H29N3O5S
Molecular Weight 507.6
AlogP 3.78
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 128.9
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 36.0

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
69-160 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
69-160 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2260987
PubChem 76315639
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