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 5
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 78.19
Molecular weight 471.59
XLogP 3.43
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC[NH+](CC)CC1=CC=C(C(=C1)C2=CC3=C(N=CC=C3C4=CC(=C(C=C4)C(=O)[O-])C(C)C)N2)OC
Isomeric SMILES [O-]C(=O)C1=CC=C(C2=CC=NC3=C2C=C(N3)C4=C(OC)C=CC(C[NH+](CC)CC)=C4)C=C1C(C)C
InChI InChI=1S/C29H33N3O3/c1-6-32(7-2)17-19-8-11-27(35-5)25(14-19)26-16-24-21(12-13-30-28(24)31-26)20-9-10-22(29(33)34)23(15-20)18(3)4/h8-16,18H,6-7,17H2,1-5H3,(H,30,31)(H,33,34)
InChI Key XKLPRHHLSQBUIC-UHFFFAOYSA-N
Guide to Malaria Pharmacology Comments
Potential Target/Mechanism Of Action: TCMDC-135051 is a selective inhibitor of P. falciparum cyclin-dependent-like kinase CLK3 (PfCLK3) [1].