PROPAMIDINE


Synonyms	M&B 782 [AS ISETHIONATE] Propamidine
Status
Molecule Category	UNKNOWN
ATC	D08AC03 S01AX15
UNII	G20G12V769
EPA CompTox	DTXSID6048674


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

Structure


InChI Key	WTFXJFJYEJZMFO-UHFFFAOYSA-N
Smiles	N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1
InChI	InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H20N4O2
Molecular Weight	312.37
AlogP	2.1
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	118.2
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity	Reference
Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 by [3H]hypoxanthine uptake	Plasmodium falciparum K1	5.6 nM

Related Entries

Cross References

Resources	Reference
ChEBI	87462
ChEMBL	CHEMBL23013
DrugBank	DB13296
DrugCentral	3493
FDA SRS	G20G12V769
PDB	TNT
PubChem	64949
SureChEMBL	SCHEMBL231060
ZINC	ZINC000001665564

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).