IBUTAMOREN

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Synonyms
Status
Molecule Category Free-form
UNII GJ0EGN38UL
EPA CompTox DTXSID90166700

Structure

InChI Key UMUPQWIGCOZEOY-JOCHJYFZSA-N
Smiles CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
InChI
InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H36N4O5S
Molecular Weight 528.68
AlogP 1.77
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 122.04
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) GRP-related receptor
0.1995-1.43 0.4-300 0.14 0.24 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.1995-1.43 0.63-300 - - -
Rattus norvegicus
0.6-1.5 - 0.17 - -
Sus scrofa
- - - 0.24 -

Cross References

Resources Reference
ChEMBL CHEMBL13817
FDA SRS GJ0EGN38UL
Guide to Pharmacology 5867
PubChem 178024
SureChEMBL SCHEMBL739398
ZINC ZINC000001543181
CONTENTS