EcoDrugPlus


Trade Names	DOLUTEGRAVIR
Synonyms	Dolutegravir GSK 1349572 GSK-1349572 GSK1349572 S-349572 Tivicay
Status
Molecule Category	Free-form
ATC	J05AJ03
UNII	DKO1W9H7M1
EPA CompTox	DTXSID90909356


InChI Key	RHWKPHLQXYSBKR-BMIGLBTASA-N
Smiles	C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChI	InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1

Property Name	Value
Molecular Formula	C20H19F2N3O5
Molecular Weight	419.38
AlogP	1.35
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	100.87
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	30.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2B Cytochrome P450 2B6	-	-	-	-	20
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19	-	-	-	-	20
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9	-	-	-	-	20
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6	-	-	-	-	20
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4	-	-	-	-	20
Enzyme Hydrolase	1.5-6.8	0.5-68	-	-	-
Enzyme Transferase	-	-	-	-	33
Membrane receptor	-	-	-	18-217	-
Other membrane protein	-	-	-	71	-
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters	-	-	-	-	22-91
Transporter Primary active transporter ATP-binding cassette ABCB subfamily	-	-	-	-	29
Transporter Primary active transporter ATP-binding cassette ABCG subfamily	-	-	-	-	43-50
Unclassified protein	-	-	-	29.5-32	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Cavia porcellus	-	-	-	71	-
Homo sapiens	-	-	-	18	20-91
Human immunodeficiency virus	-	0.5-400	-	-	-
Human immunodeficiency virus 1	1.1-20	0.5-68	-	-	-
Human immunodeficiency virus 2	2.3-108	-	-	-	-
Rattus norvegicus	-	-	-	29.5-217	-

Resources	Reference
CAS NUMBER	1051375-16-6
ChEBI	76010
ChEMBL	CHEMBL1229211
DrugBank	DB08930
DrugCentral	4805
FDA SRS	DKO1W9H7M1
Guide to Pharmacology	7365
PDB	DLU
PharmGKB	PA166114961
PubChem	54726191
SureChEMBL	SCHEMBL82071
ZINC	ZINC000058581064

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 23^rd March 2026

DOLUTEGRAVIR

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Physicochemical Descriptors

Pharmacology

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