SJ-733


Synonyms	SJ733 Sj-733 Sj733
Status
Molecule Category	UNKNOWN
UNII	VT3A7NA96K


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

Structure


InChI Key	VKCPFWKTFZAOTO-LEWJYISDSA-N
Smiles	N#Cc1cc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(F)(F)F)[C@@H]2c2cccnc2)ccc1F
InChI	InChI=1S/C24H16F4N4O2/c25-19-8-7-16(10-15(19)11-29)31-22(33)20-17-5-1-2-6-18(17)23(34)32(13-24(26,27)28)21(20)14-4-3-9-30-12-14/h1-10,12,20-21H,13H2,(H,31,33)/t20-,21+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C24H16F4N4O2
Molecular Weight	468.41
AlogP	4.57
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	86.09
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	34.0

Assay Description	Organism	Bioactivity
Antimalarial activity against wild type Plasmodium falciparum Dd2	Plasmodium falciparum Dd2	43.0 nM
Antimalarial activity against chloroquine sensitive/sulfadoxine resistant Plasmodium falciparum 3D7 infected in human erythrocytes assessed as reduction in parasite growth after 72 hrs by Sybr green dye based spectrophotometry	Plasmodium falciparum	36.0 nM
Antimalarial activity against synchronous ring stage of Plasmodium falciparum Dd2 assessed as parasite growth inhibition incubated for 72 hrs by Griffith assay based fluorescence analysis	Plasmodium falciparum	58.7 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL4207489
DrugBank	DB12659
FDA SRS	VT3A7NA96K
Guide to Pharmacology	9723
PubChem	89508529
SureChEMBL	SCHEMBL14871903

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).