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Harnessing RIBOnucleic acid - Small molecules Structures

Compound DMY

Identifiers

  • Canonical SMILES: 
    Cn1cc(NC=O)cc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(c3)C(=O)NCCC(N)=N
  • IUPAC name: 
    N-[5-({5-[(3-amino-3-iminopropyl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}carbamoyl)-1-methyl-1H-pyrrol-3-yl]-4-(formylamino)-1-methyl-1H-pyrrole-2-carboxamide
  • InChi: 
    InChI=1S/C22H27N9O4/c1-29-9-13(26-12-32)6-17(29)21(34)28-15-8-18(31(3)11-15)22(35)27-14-7-16(30(2)10-14)20(33)25-5-4-19(23)24/h6-12H,4-5H2,1-3H3,(H3,23,24)(H,25,33)(H,26,32)(H,27,35)(H,28,34)
  • InChiKey: 
    UPBAOYRENQEPJO-UHFFFAOYSA-N
  • SMARTS: 
    [#6]-[#7]1:[#6]:[#6](-[#7]-[#6]=[#8]):[#6]:[#6]:1-[#6](=[#8])-[#7]-[#6]1:[#6]:[#7](-[#6]):[#6](:[#6]:1)-[#6](=[#8])-[#7]-[#6]1:[#6]:[#7](-[#6]):[#6](:[#6]:1)-[#6](=[#8])-[#7]-[#6]-[#6]-[#6](-[#7])=[#7]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 3115 ChEMBL Logo CHEMBL11252 PDB Logo DMY DrugBank Logo DB20261

RNA-SM complexes

PDB code Deposition date Reference publication
216d July 18, 1995 Chen Xin, Ramakrishnan B., Sundaralingam M.. 1995. Crystal structures of B-form DNA–RNA chimers complexed with distamycin Nature Structural & Molecular Biology
217d July 18, 1995 Chen Xin, Ramakrishnan B., Sundaralingam M.. 1995. Crystal structures of B-form DNA–RNA chimers complexed with distamycin Nature Structural & Molecular Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 481.22 g/mol
HBA 5
HBD 6
HBA + HBD
AlogP 0.83
TPSA 181.06
RB 10

Radar chart