GLPG-0187

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Search structure


Synonyms	GLPG0187 Glpg-0187 Glpg0187
Status
Molecule Category	UNKNOWN
UNII	43A5P87Z4T


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

Structure


InChI Key	CXHCNOMGODVIKB-VWLOTQADSA-N
Smiles	COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1
InChI	InChI=1S/C29H37N7O5S/c1-18-26(31-17-25(29(37)38)35-42(39,40)23-9-7-22(41-3)8-10-23)32-19(2)33-28(18)36-15-12-20(13-16-36)24-11-6-21-5-4-14-30-27(21)34-24/h6-11,20,25,35H,4-5,12-17H2,1-3H3,(H,30,34)(H,37,38)(H,31,32,33)/t25-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C29H37N7O5S
Molecular Weight	595.73
AlogP	3.08
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	158.67
Molecular species	ZWITTERION
Aromatic Rings	3.0
Heavy Atoms	42.0

Assay Description	Organism	Bioactivity	Reference
Antagonist activity at alpha2bbeta3 integrin receptor (unknown origin) by cell-free ELISA	Homo sapiens	10.0 nM
Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-free ELISA	Homo sapiens	3.7 nM
Antagonist activity at alphavbeta5 integrin receptor (unknown origin) by cell-free ELISA	Homo sapiens	2.0 nM
Antagonist activity at alpha5beta1 integrin receptor (unknown origin) by cell-free ELISA	Homo sapiens	7.7 nM
Antagonist activity at alphavbeta6 integrin receptor (unknown origin) by cell-free ELISA	Homo sapiens	1.4 nM
Antagonist activity at alphavbeta1 integrin receptor (unknown origin) by cell-free ELISA	Homo sapiens	1.3 nM
Antagonist activity at alphavbeta8 integrin receptor (unknown origin) by cell-free ELISA	Homo sapiens	1.2 nM
Antagonist activity at alpha2beta1 integrin receptor (unknown origin) by cell-free ELISA	Homo sapiens	10.0 nM
Antagonist activity at alpha4beta7 integrin receptor (unknown origin) by cell-free ELISA	Homo sapiens	10.0 nM
Inhibition of ligand binding to integrin alphavbeta6 (unknown origin) expressed in baculovirus expression system after 2 hrs by solid-phase assay	Homo sapiens	1.4 nM
Inhibition of ligand binding to integrin alphavbeta8 (unknown origin) expressed in baculovirus expression system after 2 hrs by solid-phase assay	Homo sapiens	1.2 nM
Inhibition of ligand binding to integrin alphavbeta5 (unknown origin) expressed in baculovirus expression system after 2 hrs by solid-phase assay	Homo sapiens	2.0 nM
Inhibition of ligand binding to integrin alphavbeta1 (unknown origin) expressed in baculovirus expression system after 2 hrs by solid-phase assay	Homo sapiens	1.3 nM
Inhibition of ligand binding to integrin alphavbeta3 (unknown origin) expressed in baculovirus expression system after 2 hrs by solid-phase assay	Homo sapiens	3.7 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL3319236
DrugBank	DB12297
FDA SRS	43A5P87Z4T
PubChem	53340771
SureChEMBL	SCHEMBL2372722
ZINC	ZINC000113459996

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).