SCH-900271

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Search structure


Synonyms	SCH 900271 Sch 900271 Sch-900271
Status
Molecule Category	UNKNOWN
UNII	G2283XQ6VJ
EPA CompTox	DTXSID00238609


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

Structure


InChI Key	ARJKMWXLIHZLQZ-UHFFFAOYSA-N
Smiles	CC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1
InChI	InChI=1S/C14H16N2O4/c1-14(5-6-14)4-2-3-8-7-9(17)20-12-10(8)11(18)15-13(19)16-12/h7H,2-6H2,1H3,(H2,15,16,18,19)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H16N2O4
Molecular Weight	276.29
AlogP	1.29
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	95.93
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	20.0

Bioactivity

Mechanism of Action	Action	Reference
Hydroxycarboxylic acid receptor 2 agonist	AGONIST	PubMed PubMed


Protein: Hydroxycarboxylic acid receptor 2 Description: Hydroxycarboxylic acid receptor 2 Organism : Homo sapiens Q8TDS4 ENSG00000182782

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Carboxylic acid receptor Hydroxycarboxylic acid receptor	2	-	-	-	-

Assay Description	Organism	Bioactivity	Reference
Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation	Homo sapiens	2.0 nM
Agonist activity at human GPR109b	Homo sapiens	96.0 nM
Agonist activity at rat GPR109a	Rattus norvegicus	8.0 nM
Agonist activity at mouse GPR109a	Mus musculus	6.0 nM
Agonist activity at dog GPR109a	Canis lupus familiaris	5.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2036958
DrugBank	DB12433
FDA SRS	G2283XQ6VJ
Guide to Pharmacology	8469
PubChem	56950369
SureChEMBL	SCHEMBL12602910
ZINC	ZINC000096902468

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).