CG-400549

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Search structure


Synonyms	CG-400459 CG400549 Cg-400549 Cg400549 Nilofabicin
Status
Molecule Category	UNKNOWN
UNII	4X6T64D64X
EPA CompTox	DTXSID00239434


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

Structure


InChI Key	YCLREGRRHGLOAK-UHFFFAOYSA-N
Smiles	Cc1c(N)cccc1Cn1ccc(OCCc2cccs2)cc1=O
InChI	InChI=1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H20N2O2S
Molecular Weight	340.45
AlogP	3.47
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	57.25
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	24.0

Bioactivity

Mechanism of Action	Action	Reference
Enoyl-[acyl-carrier-protein] reductase (FabI) inhibitor	INHIBITOR	PubMed

Assay Description	Organism	Bioactivity	Reference
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging	Homo sapiens	41.6 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	30.41 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.15 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.15 %

Cross References

Resources	Reference
ChEMBL	CHEMBL488937
DrugBank	DB12347
FDA SRS	4X6T64D64X
Guide to Pharmacology	10984
PDB	PT6
SureChEMBL	SCHEMBL2177308
ZINC	ZINC000016696900

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).