TCMDC-135051   Click here for help

GtoPdb Ligand ID: 11109

Antimalarial Ligand
Compound class: Synthetic organic
Comment: TCMDC-135051 is a probe molecule identified as a selective inhibitor of P. falciparum cyclin-dependent-like kinase CLK3 (PfCLK3) and is being developed in a hit-to-lead programme [1-2].

The Malaria tab on this ligand page provides additional curator comments of relevance to the Guide to MALARIA PHARMACOLOGY.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 78.45
Molecular weight 471.25
XLogP 7.08
No. Lipinski's rules broken 1
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Canonical SMILES CCN(Cc1cccc(c1OC)c1cc2c([nH]1)nccc2c1ccc(c(c1)C(C)C)C(=O)O)CC
Isomeric SMILES CCN(Cc1cccc(c1OC)c1cc2c([nH]1)nccc2c1ccc(c(c1)C(C)C)C(=O)O)CC
InChI InChI=1S/C29H33N3O3/c1-6-32(7-2)17-20-9-8-10-23(27(20)35-5)26-16-25-21(13-14-30-28(25)31-26)19-11-12-22(29(33)34)24(15-19)18(3)4/h8-16,18H,6-7,17H2,1-5H3,(H,30,31)(H,33,34)
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
4-[2-[3-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL531865
GtoPdb PubChem SID 434122169
PubChem CID 44528327
Search Google for chemical match using the InChIKey LVVFYPXMXIDWRP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone LVVFYPXMXIDWRP
UniChem Compound Search for chemical match using the InChIKey LVVFYPXMXIDWRP-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey LVVFYPXMXIDWRP-UHFFFAOYSA-N