PROPANIDID


Synonyms	BAYER 1420 BAYER-1420 Epontol FBA 1420 FBA-1420 Propanidid TH-2180 WH 5668 WH-5668
Status
Molecule Category	UNKNOWN
ATC	N01AX04
UNII	AO82L471NS
EPA CompTox	DTXSID7048825


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

Structure


InChI Key	KEJXLQUPYHWCNM-UHFFFAOYSA-N
Smiles	CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1
InChI	InChI=1S/C18H27NO5/c1-5-10-23-18(21)12-14-8-9-15(16(11-14)22-4)24-13-17(20)19(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H27NO5
Molecular Weight	337.42
AlogP	2.44
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	10.0
Polar Surface Area	65.07
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	24.0

Bioactivity

Mechanism of Action	Action	Reference
Acetylcholinesterase inhibitor	INHIBITOR	PubMed PubMed


Protein: Butyrylcholinesterase Description: Cholinesterase Organism : Homo sapiens P06276 ENSG00000114200












Protein: Acetylcholinesterase Description: Acetylcholinesterase Organism : Homo sapiens P22303 ENSG00000087085

Cross References

Resources	Reference
ChEBI	135432
ChEMBL	CHEMBL2105345
DrugBank	DB13234
DrugCentral	3494
FDA SRS	AO82L471NS
PubChem	15004
SureChEMBL	SCHEMBL57661
ZINC	ZINC000002039588

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).