BRD7929   Click here for help

GtoPdb Ligand ID: 11723

PDB Ligand Antimalarial Ligand
Compound class: Synthetic organic
Comment: BRD7929 is an advanced analogue from a bicyclic azetidine series of antimalarial compounds [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 7
Topological polar surface area 48.05
Molecular weight 522.3
XLogP 5.39
No. Lipinski's rules broken 1
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Canonical SMILES COc1ccc(cc1)NC(=O)N1CCCCN2[C@@H](C1)[C@H]([C@H]2CN(C)C)c1ccc(cc1)C#Cc1ccccc1
Isomeric SMILES COc1ccc(cc1)NC(=O)N1CCCCN2[C@@H](C1)[C@H]([C@H]2CN(C)C)c1ccc(cc1)C#Cc1ccccc1
InChI InChI=1S/C33H38N4O2/c1-35(2)23-30-32(27-15-13-26(14-16-27)12-11-25-9-5-4-6-10-25)31-24-36(21-7-8-22-37(30)31)33(38)34-28-17-19-29(39-3)20-18-28/h4-6,9-10,13-20,30-32H,7-8,21-24H2,1-3H3,(H,34,38)/t30-,31+,32+/m1/s1
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
Database Links Click here for help
CAS Registry No. 1771650-41-9 (source: Scifinder)
ChEMBL Ligand CHEMBL4284340
GtoPdb PubChem SID 458923758
PubChem CID 118065266
RCSB PDB Ligand B79
Search Google for chemical match using the InChIKey VKRCTZCBMKVHCK-RTOKGZNSSA-N
Search Google for chemicals with the same backbone VKRCTZCBMKVHCK
UniChem Compound Search for chemical match using the InChIKey VKRCTZCBMKVHCK-RTOKGZNSSA-N
UniChem Connectivity Search for chemical match using the InChIKey VKRCTZCBMKVHCK-RTOKGZNSSA-N