ACEFYLLINE PIPERAZINE


Synonyms	Acefylline piperazine Acepifylline Dynaphylline Epicophylline Etafillina Etaphylline Etophylate Piperazine theophylline ethanoate
Status
Molecule Category	Salt-form
ATC	R03DA09
UNII	12I91IOS6Z


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

Structure


InChI Key	HAAJFUJFGYCCPU-UHFFFAOYSA-N
Smiles	C1CNCCN1.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O
InChI	InChI=1S/2C9H10N4O4.C4H10N2/c21-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;1-2-6-4-3-5-1/h24H,3H2,1-2H3,(H,14,15);5-6H,1-4H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H30N10O8
Molecular Weight	562.54
AlogP	-1.48
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	99.12
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	17.0

Cross References

Resources	Reference
ChEMBL	CHEMBL2106660
FDA SRS	12I91IOS6Z
PubChem	76959346
SureChEMBL	SCHEMBL356114

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).