IBODUTANT

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Search structure


Synonyms	Ibodutant Men15596
Status
Molecule Category	UNKNOWN
UNII	1H7RSQ28BJ


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

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

Bioactivity

Mechanism of Action	Action	Reference
Neurokinin 2 receptor antagonist	ANTAGONIST	PubMed


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

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

Assay Description	Organism	Bioactivity	Reference
Displacement of [125I]neurokinin A from human recombinant NK2 receptor	Homo sapiens	0.07586 nM
Inhibition of [beta-Ala8]NKA(4-10) induced colonic contraction in Albino guinea pig at 3 umol/kg, iv relative to control	Cavia porcellus	99.0 %
Inhibition of [beta-Ala8]NKA(4-10) induced colonic contraction in Albino guinea pig at 1 umol/kg, iv relative to control	Cavia porcellus	87.0 %
Inhibition of [beta-Ala8]NKA(4-10) induced colonic contraction in Albino guinea pig at 10 umol/kg, id relative to control	Cavia porcellus	83.0 %

Cross References

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

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).