gemnelatinib   Click here for help

GtoPdb Ligand ID: 11668

Compound class: Synthetic organic
Comment: This chemical structure was obtained from WHO Proposed list 125. It is recorded as a tyrosine kinase inhibitor with potential antineoplastic activity. As of August 2021, it appears to be an undisclosed agent, with no definitive molecular target, no presence in online chemistry resources, and the term 'gemnelatinib' does not retrieve any hits from a web search.
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 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.

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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 84.46
Molecular weight 393.16
XLogP 3.72
No. Lipinski's rules broken 0
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.

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Canonical SMILES N#Cc1ccnc(c1)c1cn([C@@H](c2cccc(c2)c2ncccn2)C)c(=O)c(c1)C
Isomeric SMILES [C@H](C)(n1cc(cc(C)c1=O)c1nccc(c1)C#N)c1cc(ccc1)c1ncccn1
InChI InChI=1S/C24H19N5O/c1-16-11-21(22-12-18(14-25)7-10-26-22)15-29(24(16)30)17(2)19-5-3-6-20(13-19)23-27-8-4-9-28-23/h3-13,15,17H,1-2H3/t17-/m1/s1
InChI Key XVQSNGJANOEGEE-QGZVFWFLSA-N
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
11818 gemnelatinib
Database Links Click here for help
CAS Registry No. 2225123-30-6 (source: WHO INN record)
GtoPdb PubChem SID 442878694
PubChem CID 156587564
Search Google for chemical match using the InChIKey XVQSNGJANOEGEE-QGZVFWFLSA-N
Search Google for chemicals with the same backbone XVQSNGJANOEGEE
Search PubMed clinical trials gemnelatinib
Search PubMed titles gemnelatinib
Search PubMed titles/abstracts gemnelatinib
UniChem Compound Search for chemical match using the InChIKey XVQSNGJANOEGEE-QGZVFWFLSA-N
UniChem Connectivity Search for chemical match using the InChIKey XVQSNGJANOEGEE-QGZVFWFLSA-N