NAXIFYLLINE


Synonyms	BG-9719 BG9719 CVT-124 Naxifylline
Status
Molecule Category	UNKNOWN
UNII	B3G45WC37L


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

Structure


InChI Key	OQCJPFYWFGUHIN-GJKBLCTNSA-N
Smiles	CCCn1c(=O)c2nc([C@H]3C[C@H]4C[C@@H]3[C@@H]3O[C@H]43)[nH]c2n(CCC)c1=O
InChI	InChI=1S/C18H24N4O3/c1-3-5-21-16-12(17(23)22(6-4-2)18(21)24)19-15(20-16)11-8-9-7-10(11)14-13(9)25-14/h9-11,13-14H,3-8H2,1-2H3,(H,19,20)/t9-,10+,11+,13-,14+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H24N4O3
Molecular Weight	344.42
AlogP	1.6
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	85.21
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	25.0

Bioactivity

Mechanism of Action	Action	Reference
Adenosine A1 receptor antagonist	ANTAGONIST	PubMed


Protein: Adenosine A1 receptor Description: Adenosine receptor A1 Organism : Homo sapiens P30542 ENSG00000163485

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL3989819
FDA SRS	B3G45WC37L
PubChem	9841075
SureChEMBL	SCHEMBL3698574
ZINC	ZINC000033982429

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).