IBODUTANT

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 1H7RSQ28BJ

Structure
InChI Key YQYSVMKCMIUCHY-WJOKGBTCSA-N
Smile 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

Action Mechanism of Action Reference
ANTAGONIST Neurokinin 2 receptor 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 83-99

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Irritable Bowel Syndrome 3 D043183 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 522664-63-7
ChEMBL CHEMBL266125
DrugBank DB12042
FDA SRS 1H7RSQ28BJ
Guide to Pharmacology 2117
PubChem 11527495
SureChEMBL SCHEMBL464393
CONTENTS