APRICITABINE

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Search structure


Synonyms	AVX-754 Apricitabine BCH-10618 BCH-10652, (-)- SPD -754
Status
Molecule Category	UNKNOWN
UNII	K1YX059ML1
EPA CompTox	DTXSID60166974


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

Structure


InChI Key	RYMCFYKJDVMSIR-RNFRBKRXSA-N
Smiles	Nc1ccn([C@H]2CO[C@@H](CO)S2)c(=O)n1
InChI	InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C8H11N3O3S
Molecular Weight	229.26
AlogP	-0.59
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	90.37
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	15.0

Bioactivity

Mechanism of Action	Action	Reference
Human immunodeficiency virus type 1 reverse transcriptase inhibitor	INHIBITOR	PubMed PubMed PubMed

Assay Description	Organism	Bioactivity	Reference
Antiviral activity against HIV in PBMCs assessed as inhibition of viral replication	Human immunodeficiency virus	100.0 nM
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	0.85 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	3.108 %
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	-0.09 %		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	-0.09 %

Cross References

Resources	Reference
ChEMBL	CHEMBL210651
DrugBank	DB12855
FDA SRS	K1YX059ML1
PubChem	455041
SureChEMBL	SCHEMBL1101075
ZINC	ZINC000003779991

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).