IBODUTANT

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Synonyms
Status
Molecule Category Free-form
UNII 1H7RSQ28BJ

Structure

InChI Key YQYSVMKCMIUCHY-WJOKGBTCSA-N
Smiles Cc1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1
InChI
InChI=1S/C37H48N4O4S/c1-26-9-10-30-23-33(46-32(30)21-26)35(43)40-37(15-5-6-16-37)36(44)39-31(22-27-7-3-2-4-8-27)34(42)38-24-28-11-17-41(18-12-28)25-29-13-19-45-20-14-29/h2-4,7-10,21,23,28-29,31H,5-6,11-20,22,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/t31-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H48N4O4S
Molecular Weight 644.88
AlogP 5.23
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 99.77
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 46.0

Pharmacology

Mechanism of Action Action Reference
Neurokinin 2 receptor antagonist ANTAGONIST PubMed
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) Neurokinin receptor
- - - 0.07586 83-99
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - - 83-99
Homo sapiens
- - - 0.07586 -

Target Conservation

Protein: Neurokinin 2 receptor
Description: Substance-K receptor
Organism : Homo sapiens
P21452 ENSG00000075073

Cross References

Resources Reference
ChEMBL CHEMBL266125
DrugBank DB12042
FDA SRS 1H7RSQ28BJ
Guide to Pharmacology 2117
PubChem 11527495
SureChEMBL SCHEMBL464393
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