elinzanetant   Click here for help

GtoPdb Ligand ID: 12691

Synonyms: BAY-3427080 | BAY3427080 | Compound A [WO2021094247A1] | Example 34 [WO2007028654A1] | NT-814 | NT814
Compound class: Synthetic organic
Comment: Elinzanetant (BAY3427080) is a dual NK1R/NK3R antagonist [4]. It was initially developed for use in the treatment of psychotic disorders [1], but has subsequently been repositioned to manage vasomotor symptoms of the menopause [3].

elinzanetant is commercially available from our sponsors

2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 68.61
Molecular weight 668.65
XLogP 2.98
No. Lipinski's rules broken 1

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4C[C@H]5COCCN5C[C@H]4CO
Isomeric SMILES CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4C[C@H]5COCCN5C[C@H]4CO
InChI InChI=1S/C33H35F7N4O3/c1-19-9-23(34)5-6-26(19)27-13-29(44-16-25-18-47-8-7-43(25)15-24(44)17-45)41-14-28(27)42(4)30(46)31(2,3)20-10-21(32(35,36)37)12-22(11-20)33(38,39)40/h5-6,9-14,24-25,45H,7-8,15-18H2,1-4H3/t24-,25-/m0/s1
InChI Key DWRIJNIPBUFCQS-DQEYMECFSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[6-[(7S,9aS)-7-(hydroxymethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)pyridin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
International Nonproprietary Names Click here for help
INN number INN
10952 elinzanetant
Synonyms Click here for help
BAY-3427080 | BAY3427080 | Compound A [WO2021094247A1] | Example 34 [WO2007028654A1] | NT-814 | NT814
Database Links Click here for help
CAS Registry No. 929046-33-3 (source: WHO INN record)
ChEMBL Ligand CHEMBL4802157
GtoPdb PubChem SID 483123239
PubChem CID 16063568
Search Google for chemical match using the InChIKey DWRIJNIPBUFCQS-DQEYMECFSA-N
Search Google for chemicals with the same backbone DWRIJNIPBUFCQS
Search PubMed clinical trials elinzanetant
Search PubMed titles elinzanetant
Search PubMed titles/abstracts elinzanetant
UniChem Compound Search for chemical match using the InChIKey DWRIJNIPBUFCQS-DQEYMECFSA-N
UniChem Connectivity Search for chemical match using the InChIKey DWRIJNIPBUFCQS-DQEYMECFSA-N

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MedChemExpress
Elinzanetant (links to external site)
Cat. No. HY-109171