hetrombopag   Click here for help

GtoPdb Ligand ID: 10657

Synonyms: Hengqu® | SHR-8735
Approved drug
hetrombopag is an approved drug (China (2021))
Compound class: Synthetic organic
Comment: Hetrombopag is an orally bioavailable, non-peptide small‐molecule thrombopoietin receptor (TPOR/MPL) agonist, that was developed as a treatment for thrombocytopenia [1]. The parent compound is shown here. It is administered as the ethanolamine/olamine.
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 CDK toolkit. 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 4
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 132.66
Molecular weight 458.16
XLogP 5.71
No. Lipinski's rules broken 1
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.

✖
Canonical SMILES Oc1c(cccc1c1ccc(o1)C(=O)O)N=Nc1c(C)[nH]n(c1=O)c1ccc2c(c1)CCCC2
Isomeric SMILES Oc1c(cccc1c1ccc(o1)C(=O)O)N=Nc1c(C)[nH]n(c1=O)c1ccc2c(c1)CCCC2
InChI InChI=1S/C25H22N4O5/c1-14-22(24(31)29(28-14)17-10-9-15-5-2-3-6-16(15)13-17)27-26-19-8-4-7-18(23(19)30)20-11-12-21(34-20)25(32)33/h4,7-13,28,30H,2-3,5-6H2,1H3,(H,32,33)
InChI Key YATJUTCKRWETAB-UHFFFAOYSA-N
References
1. Xie C, Zhao H, Bao X, Fu H, Lou L. (2018)
Pharmacological characterization of hetrombopag, a novel orally active human thrombopoietin receptor agonist.
J Cell Mol Med, 22 (11): 5367-5377. [PMID:30156363]
2. Yang G, Huang R, Yang S, Zhang X, Yang X, Chen H, Huang Z, Guo C, Pei Q, Tai Y et al.. (2020)
Effect of postdose fasting duration on hetrombopag olamine pharmacokinetics and pharmacodynamics in healthy volunteers.
Br J Clin Pharmacol, 86 (8): 1528-1536. [PMID:32069516]