ATEVIRDINE MESYLATE

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Search structure


Synonyms	Atevirdine Atevirdine mesilate Atevirdine mesylate Atevirdine methanesulfonate U-87201 U-87201E
Status
Molecule Category	UNKNOWN
UNII	N24015WC6D
EPA CompTox	DTXSID40159940


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

Structure


InChI Key	UCPOMLWZWRTIAA-UHFFFAOYSA-N
Smiles	CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1
InChI	InChI=1S/C21H25N5O2/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(12-10-25)21(27)19-14-15-13-16(28-2)6-7-17(15)24-19/h4-8,13-14,22,24H,3,9-12H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H25N5O2
Molecular Weight	379.46
AlogP	2.97
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	73.49
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	28.0

Bioactivity

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

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	140-10000	-	-	92-92
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A2A subfamily	-	1320-70200	-	-	-

Assay Description	Organism	Bioactivity	Reference
Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)	None	140.0 nM
In vitro inhibition of HIV-1 reverse transcriptase at 100 uM.	None	92.0 %
In vitro inhibition of HIV-1 reverse transcriptase at 100 uM	Human immunodeficiency virus 1	92.0 %
Antiviral activity against HIV infected in human CEM-SS cells assessed as inhibition of virus induced cell killing by XTT assay	Human immunodeficiency virus	1.0 nM
Antiviral activity against HIV1 infected in human peripheral blood leukocyte cells assessed as inhibition of replication	Human immunodeficiency virus 1	1.0 nM

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL280527
DrugBank	DB12264
FDA SRS	N24015WC6D
PubChem	60847
SureChEMBL	SCHEMBL356038
ZINC	ZINC000000597817

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).