BMS-986141


Synonyms	Bms-986141 UDM-003183
Status
Molecule Category	UNKNOWN
UNII	W530IRZ40G


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

Structure


InChI Key	KEEBLYWBELVGPQ-UHFFFAOYSA-N
Smiles	COc1cc(OCc2csc(-c3ccc(C(=O)N(C)C)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChI	InChI=1S/C27H23N5O5S2/c1-31(2)25(33)16-7-5-15(6-8-16)24-28-17(14-38-24)13-36-21-9-18(34-3)10-22-19(21)11-23(37-22)20-12-32-26(29-20)39-27(30-32)35-4/h5-12,14H,13H2,1-4H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C27H23N5O5S2
Molecular Weight	561.65
AlogP	5.63
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	8.0
Polar Surface Area	104.22
Molecular species	NEUTRAL
Aromatic Rings	6.0
Heavy Atoms	39.0

Bioactivity

Mechanism of Action	Action	Reference
Proteinase activated receptor 4 antagonist	ANTAGONIST	ClinicalTrials PubMed Other PubMed


Protein: Proteinase activated receptor 4 Description: Proteinase-activated receptor 4 Organism : Homo sapiens Q96RI0 ENSG00000127533

Assay Description	Organism	Bioactivity
Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay	Homo sapiens	0.45 nM
Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay	Homo sapiens	2.1 nM
Antagonist activity at PAR4 in human platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay	Homo sapiens	3.35 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL3716552
DrugBank	DB14942
FDA SRS	W530IRZ40G
PubChem	72188743
SureChEMBL	SCHEMBL15348940
ZINC	ZINC000205663568

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).