pavinetant   Click here for help

GtoPdb Ligand ID: 5775

Synonyms: AZD-2624 | AZD4901 | MLE4901
Compound class: Synthetic organic
Comment: Pavinetant (AZD2624) is an orally active antagonist of neurokinin receptor 3 (TACR3) developed initially by AstraZeneca as a potential therapeutic for schizophrenia. This compound was included in AstaZeneca's Open Innovation Pharmacology Toolbox (but has since been removed). Later renamed to AZD4901 it was acquired by Millendo Therapeutics who gave it a new research code of MLE4901 for their development programs for polycystic ovary syndrome and menopausal hot flushes. A successful Phase 2 study for the latter indication was reported in April 2017 [5]. A total of eight analogues are disclosed in the AstraZeneca composition of matter filing [6],
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 96.54
Molecular weight 459.16
XLogP 5.82
No. Lipinski's rules broken 1
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Canonical SMILES CCC(c1ccccc1)NC(=O)c1c(NS(=O)(=O)C)c(nc2c1cccc2)c1ccccc1
Isomeric SMILES CC[C@@H](c1ccccc1)NC(=O)c1c(NS(=O)(=O)C)c(nc2c1cccc2)c1ccccc1
InChI InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1
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Molecular structure representations generated using Open Babel