BMS-986020


Synonyms	AP-3152 FREE ACID Bms-986020
Status
Molecule Category	UNKNOWN
UNII	38CTP01B4L


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

Structure


InChI Key	GQBRZBHEPUQRPL-LJQANCHMSA-N
Smiles	Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChI	InChI=1S/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t19-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C29H26N2O5
Molecular Weight	482.54
AlogP	6.74
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	101.66
Molecular species	ACID
Aromatic Rings	4.0
Heavy Atoms	36.0

Bioactivity

Mechanism of Action	Action	Reference
Lysophosphatidic acid receptor Edg-2 antagonist	ANTAGONIST	PubMed ClinicalTrials PubMed

Assay Description	Organism	Bioactivity
Inhibition of OATP1B1 (unknown origin)	Homo sapiens	170.0 nM
Inhibition of OATP1B3 (unknown origin)	Homo sapiens	570.0 nM
Inhibition of hERG at 15 uM by electrophysiological assay relative to control	Homo sapiens	7.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL4297270
DrugBank	DB14948
FDA SRS	38CTP01B4L
Guide to Pharmacology	9498
PubChem	49792850
SureChEMBL	SCHEMBL344742
ZINC	ZINC000113624125

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).