L-45   Click here for help

GtoPdb Ligand ID: 11703

Synonyms: L-Moses
PDB Ligand Antimalarial Ligand
Compound class: Synthetic organic
Comment: L-45 is a triazolopthalazine-based p300/CBP-associated factor (PCAF) inhibitor [1].

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 1
Rotatable bonds 5
Topological polar surface area 58.35
Molecular weight 360.21
XLogP 5.95
No. Lipinski's rules broken 1
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Canonical SMILES CN([C@H]([C@@H](Nc1nn2c(C)nnc2c2c1cccc2)C)c1ccccc1)C
Isomeric SMILES CN([C@H]([C@@H](Nc1nn2c(C)nnc2c2c1cccc2)C)c1ccccc1)C
InChI InChI=1S/C21H24N6/c1-14(19(26(3)4)16-10-6-5-7-11-16)22-20-17-12-8-9-13-18(17)21-24-23-15(2)27(21)25-20/h5-14,19H,1-4H3,(H,22,25)/t14-,19+/m0/s1
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
Synonyms Click here for help
Database Links Click here for help
CAS Registry No. 2079885-05-3 (source: Scifinder)
ChEMBL Ligand CHEMBL4570969
GtoPdb PubChem SID 442878729
PubChem CID 131698638
RCSB PDB Ligand 7H7
Search Google for chemical match using the InChIKey MSFPLTWUFWOKBX-IFXJQAMLSA-N
Search Google for chemicals with the same backbone MSFPLTWUFWOKBX
UniChem Compound Search for chemical match using the InChIKey MSFPLTWUFWOKBX-IFXJQAMLSA-N
UniChem Connectivity Search for chemical match using the InChIKey MSFPLTWUFWOKBX-IFXJQAMLSA-N