oveporexton   Click here for help

GtoPdb Ligand ID: 13513

Synonyms: example 3 [US20210276949]
Compound class: Synthetic organic
Comment: The chemical structure for oveporexton was obtained from WHO proposed INN list 131 (August 2024). The INN record describes the compound as an orexin type 2 receptor agonist. Structure match in patents suggests that this might be the INN for Takeda's clinical lead TAK-861, as it is one of the examples claimed in patent US20210276949A1 [1].
2D Structure
Click here for help

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.

✖
Click here for structure editor
Physico-chemical Properties
Click here for help

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.

✖
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 95.09
Molecular weight 520.51
XLogP 1.51
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
Click here for help

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/)

✖
Canonical SMILES CCS(=O)(=O)N[C@@H]1[C@H](CC2=CC=CC(=C2F)C3=CC(=CC(=C3)F)F)N(CC1(F)F)C(=O)C(C)(C)O
Isomeric SMILES FC1([C@@H]([C@@H](N(C1)C(C(C)(C)O)=O)CC=2C(=C(C=CC2)C3=CC(=CC(=C3)F)F)F)NS(=O)(=O)CC)F
InChI InChI=1S/C23H25F5N2O4S/c1-4-35(33,34)29-20-18(30(12-23(20,27)28)21(31)22(2,3)32)10-13-6-5-7-17(19(13)26)14-8-15(24)11-16(25)9-14/h5-9,11,18,20,29,32H,4,10,12H2,1-3H3/t18-,20+/m0/s1
InChI Key KVMGAIOTUIGROS-AZUAARDMSA-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/)
References
1. Hattori Y, Miyanohana Y, Kajita Y, Koike T, Hoashi Y, Tokunaga N, Pawliczek AM, Oda T, Miyazaki T, Ito Y. (2021)
Heterocyclic compound and use thereof.
Patent number: US20210276949A1. Assignee: Takeda Pharmaceutical Co Ltd. Priority date: 23/04/2021. Publication date: 09/09/2021.