HARIBOSS

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

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

3115 CHEMBL11252 DB20261

RNA-SM complexes

PDB code Deposition date Reference publication
216d July 18, 1995 Chen Xin, Ramakrishnan B., Sundaralingam M.. . 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.. . 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