ULIMORELIN

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Synonyms
Status
Molecule Category Free-form
UNII LGI67MCW2S
EPA CompTox DTXSID00233139

Structure

InChI Key WGYPAJVJMXQXTR-ABNZCKJZSA-N
Smiles C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1
InChI
InChI=1S/C30H39FN4O4/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)/t19-,20-,25-,27+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H39FN4O4
Molecular Weight 538.66
AlogP 2.6
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 99.77
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 39.0

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
27 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL1963249
DrugBank DB12128
FDA SRS LGI67MCW2S
Guide to Pharmacology 3535
PubChem 11526696
SureChEMBL SCHEMBL804500
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