EcoDrugPlus


Synonyms	Islatravir MK-8591 Mk-8591
Status
Molecule Category	Free-form
UNII	QPQ082R25D
EPA CompTox	DTXSID601046407


InChI Key	IKKXOSBHLYMWAE-QRPMWFLTSA-N
Smiles	C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChI	InChI=1S/C12H12FN5O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19-20H,3-4H2,(H2,14,16,17)/t6-,7+,12+/m0/s1

Property Name	Value
Molecular Formula	C12H12FN5O3
Molecular Weight	293.26
AlogP	-0.81
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	119.31
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	21.0

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

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Human immunodeficiency virus 1	0.4-21	0.21-0.3	-	-	-

Resources	Reference
CAS NUMBER	865363-93-5
ChEMBL	CHEMBL517231
DrugBank	DB15653
FDA SRS	QPQ082R25D
PubChem	6483431
SureChEMBL	SCHEMBL2528556

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

ISLATRAVIR

Structure

Physicochemical Descriptors

Pharmacology

Related Entries

Cross References