PAVINETANT


Synonyms	AZ-12472520 AZ12472520 AZ124752520 AZ4901 AZD-4901 AZD2624 AZD4901 Azd 2624 Azd 4901 Azd-2624 Azd2624 MLE-4901 MLE4901 Pavinetant
Status
Molecule Category	UNKNOWN
UNII	3U471ZVC5K


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

Structure


InChI Key	QYTBBBAHNIWFOD-NRFANRHFSA-N
Smiles	CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChI	InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C26H25N3O3S
Molecular Weight	459.57
AlogP	5.15
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	88.16
Molecular species	ACID
Aromatic Rings	4.0
Heavy Atoms	33.0

Bioactivity

Mechanism of Action	Action	Reference
Neurokinin 3 receptor antagonist	ANTAGONIST	PubMed Other


Protein: Neurokinin 3 receptor Description: Neuromedin-K receptor Organism : Homo sapiens P29371 ENSG00000169836

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	-	2	-	-	-

Assay Description	Organism	Bioactivity	Reference
Displacement of [125I]His3-MePhe7)-NKB from human NK3R expressed in CHO cell membranes by topcounting method	Homo sapiens	1.6 nM

Cross References

Resources	Reference
ChEBI	140478
ChEMBL	CHEMBL3545233
DrugBank	DB11692
FDA SRS	3U471ZVC5K
Guide to Pharmacology	5775
PubChem	23649245
SureChEMBL	SCHEMBL3587478

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).

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).