INE963   Click here for help

GtoPdb Ligand ID: 11929

Synonyms: MMV1582617 | NVP-INE963
Antimalarial Ligand
Compound class: Synthetic organic
Comment: INE963 is a potent antimalarial compound identified by the Novartis Institute for Tropical Diseases (NITD) during an optimization study of a series of 5-aryl-2-amino-imidazothiadiazole (ITD) derivatives [1]. The compound has progressed to clinical evaluation and was awarded MMV Project of the Year (2019).

The Malaria tab on this ligand page provides additional curator comments of relevance to the Guide to MALARIA PHARMACOLOGY.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 130.04
Molecular weight 402.18
XLogP 2.04
No. Lipinski's rules broken 0
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Canonical SMILES NCC1(O)CCN(CC1)c1nn2c(s1)ncc2c1ccc(nc1OC)C(C)C
Isomeric SMILES COc1nc(ccc1c1cnc2sc(nn12)N1CCC(O)(CN)CC1)C(C)C
InChI InChI=1S/C19H26N6O2S/c1-12(2)14-5-4-13(16(22-14)27-3)15-10-21-17-25(15)23-18(28-17)24-8-6-19(26,11-20)7-9-24/h4-5,10,12,26H,6-9,11,20H2,1-3H3
1. Taft BR, Yokokawa F, Kirrane T, Mata AC, Huang R, Blaquiere N, Waldron G, Zou B, Simon O, Vankadara S et al.. (2022)
Discovery and Preclinical Pharmacology of INE963, a Potent and Fast-Acting Blood-Stage Antimalarial with a High Barrier to Resistance and Potential for Single-Dose Cures in Uncomplicated Malaria.
J Med Chem, 65 (5): 3798-3813. [PMID:35229610]