EcoDrugPlus


Synonyms	Abacavir Avacavir Epzicom NSC-742406 Ziagen
Status
Molecule Category	Free-form
ATC	J05AF06
UNII	WR2TIP26VS


InChI Key	MCGSCOLBFJQGHM-SCZZXKLOSA-N
Smiles	Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
InChI	InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1

Property Name	Value
Molecular Formula	C14H18N6O
Molecular Weight	286.34
AlogP	1.09
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	101.88
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	21.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	130	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Hepatitis B virus	-	-	-	-	30-80
Human immunodeficiency virus	320	130	-	-	-
Human immunodeficiency virus 1	200-320	130	-	-	-
Human immunodeficiency virus type 1 (SF162 ISOLATE)	-	800	-	-	-

Countries
USA

Resources	Reference
ChEBI	421707
ChEMBL	CHEMBL1380
DrugBank	DB01048
DrugCentral	34
FDA SRS	WR2TIP26VS
Human Metabolome Database	HMDB0015182
Guide to Pharmacology	11152
KEGG	C07624
PDB	1KX
PharmGKB	PA448004
PubChem	441300
SureChEMBL	SCHEMBL38632
ZINC	ZINC000002015928

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ABACAVIR

Structure

Physicochemical Descriptors

Pharmacology

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Environmental Exposure

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