GUSPERIMUS


Synonyms	Gusperimus
Status
Molecule Category	UNKNOWN
ATC	L04AA19
UNII	UJ0ZJ76DO9


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

Structure


InChI Key	IDINUJSAMVOPCM-UHFFFAOYSA-N
Smiles	N=C(N)NCCCCCCC(=O)NC(O)C(=O)NCCCCNCCCN
InChI	InChI=1S/C17H37N7O3/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H37N7O3
Molecular Weight	387.53
AlogP	-1.31
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	17.0
Polar Surface Area	178.38
Molecular species	BASE
Aromatic Rings	0.0
Heavy Atoms	27.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of [3H]spermidine transport into MDA-MB-231 (human breast cancer) cells.	Homo sapiens	81.0 nM
Antimalarial activity against Plasmodium falciparum FCK2 by [3H]hypoxanthine uptake	Plasmodium falciparum	148.0 nM

Cross References

Resources	Reference
ChEBI	135609
ChEMBL	CHEMBL406117
DrugBank	DB12692
DrugCentral	1347
FDA SRS	UJ0ZJ76DO9
PubChem	55362
SureChEMBL	SCHEMBL28026

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).