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Harnessing RIBOnucleic acid - Small molecules Structures

Compound A1AZL

Identifiers

  • Canonical SMILES: 
    NCCN1CCN=C1c2ccc(cc2)C(=O)Nc3ccc(cc3)C4=NCCN4
  • IUPAC name: 
    4-[1-(2-aminoethyl)-4,5-dihydro-1H-imidazol-2-yl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide
  • InChi: 
    InChI=1S/C21H24N6O/c22-9-13-27-14-12-25-20(27)16-1-3-17(4-2-16)21(28)26-18-7-5-15(6-8-18)19-23-10-11-24-19/h1-8H,9-14,22H2,(H,23,24)(H,26,28)
  • InChiKey: 
    MIXOGBPRHWAMGZ-UHFFFAOYSA-N
  • SMARTS: 
    [#7]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#7]=[#6]-1-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1=[#7]-[#6]-[#6]-[#7]-1

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 178303313 ChEMBL Logo CHEMBL6150418 PDB Logo A1AZL

RNA-SM complexes

PDB code Deposition date Reference publication
9cpi July 18, 2024 Chen Jonathan L., Taghavi Amirhossein, Frank Alexander J., Fountain Matthew A., Choudhary Shruti, Roy Soma, Childs-Disney Jessica L., Disney Matthew D.. 2024. NMR structures of small molecules bound to a model of a CUG RNA repeat expansion Bioorganic & Medicinal Chemistry Letters
9dlm Sept. 11, 2024 No publication

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 376.20 g/mol
HBA 6
HBD 3
HBA + HBD
AlogP 1.31
TPSA 95.11
RB 6

Radar chart