ipivivint   Click here for help

GtoPdb Ligand ID: 11187

Synonyms: example 18 [WO2013166396A2]
Compound class: Synthetic organic
Comment: The chemical structure that was submitted to the WHO for the INN ipivivint leads to Samumed's patent WO2013166396A2 , as compound 18 therein [1]. Ipivivint is defined as a Wnt pathway inhibitor. Samumed have a lead candidate called SM08502 in their pipeline. SM08502 is reported to decrease Wnt signalling in tumour cells via inhibition of CDC-like kinase (CLK) activity in an article from Samumed scientists [2]. We speculate that ipivivint might be SM08502, but as of August 2020 there is no formal disclosure of SM08502's chemical structure. SM08502 is being investigated in a Phase 1 clinical trial in patients with advanced solid tumours (NCT03355066).

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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 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 99.27
Molecular weight 464.19
XLogP 4.08
No. Lipinski's rules broken 0

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 CN(Cc1cncc(c1)c1cnc2c(c1)c(n[nH]2)c1nc2c([nH]1)c(cnc2)c1cccc(c1)F)C
Isomeric SMILES CN(Cc1cncc(c1)c1cnc2c(c1)c(n[nH]2)c1nc2c([nH]1)c(cnc2)c1cccc(c1)F)C
InChI InChI=1S/C26H21FN8/c1-35(2)14-15-6-17(10-28-9-15)18-8-20-24(33-34-25(20)30-11-18)26-31-22-13-29-12-21(23(22)32-26)16-4-3-5-19(27)7-16/h3-13H,14H2,1-2H3,(H,31,32)(H,30,33,34)
InChI Key YBBUGSYNPXTSGW-UHFFFAOYSA-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
International Nonproprietary Names Click here for help
INN number INN
11425 ipivivint
Synonyms Click here for help
example 18 [WO2013166396A2]
Database Links Click here for help
BindingDB Ligand 270451
CAS Registry No. 1481617-15-5 (source: WHO INN record)
GtoPdb PubChem SID 434122247
PubChem CID 136213660
Search Google for chemical match using the InChIKey YBBUGSYNPXTSGW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone YBBUGSYNPXTSGW
Search PubMed clinical trials ipivivint
Search PubMed titles ipivivint
Search PubMed titles/abstracts ipivivint
UniChem Compound Search for chemical match using the InChIKey YBBUGSYNPXTSGW-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey YBBUGSYNPXTSGW-UHFFFAOYSA-N

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MedChemExpress
Ipivivint (links to external site)
Cat. No. HY-137443