TRIHEPTANOIN


Synonyms	Dermofeel tc 7 Dermofeel tc-7 Dojolvi Dub thg Heptanoin, tri- Lanol 37 t Radiamuls 2375 Trienanthoin Triheptanoic glyceride Triheptanoin Trioenanthoin UX-007 UX007 Ux007
Status
Molecule Category	UNKNOWN
ATC	A16AX17
UNII	2P6O7CFW5K
EPA CompTox	DTXSID40862306


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

Structure


InChI Key	PJHKBYALYHRYSK-UHFFFAOYSA-N
Smiles	CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC
InChI	InChI=1S/C24H44O6/c1-4-7-10-13-16-22(25)28-19-21(30-24(27)18-15-12-9-6-3)20-29-23(26)17-14-11-8-5-2/h21H,4-20H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C24H44O6
Molecular Weight	428.61
AlogP	5.9
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	20.0
Polar Surface Area	78.9
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	30.0

Bioactivity

Mechanism of Action	Action	Reference
Supplement	None	FDA

Assay Description	Organism	Bioactivity	Reference
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	11.21 %
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	-0.05 %		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	-0.05 %

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL4297585
DrugBank	DB11677
FDA SRS	2P6O7CFW5K
PubChem	69286
SureChEMBL	SCHEMBL525618
ZINC	ZINC000004521897

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).