HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound V6D

Identifiers

  • Canonical SMILES: 
    C[C@H]1C\C(=C\C=C/C(=O)O[C@@H](Cc2scc(CC[C@@H](N)CC(=O)O1)n2)/C=C(C)/C=C/C(C)=C/CN(C)C)C
  • IUPAC name: 
    (3S,6Z,8E,11S,15R)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione
  • InChi: 
    InChI=1S/C30H43N3O4S/c1-21(14-15-33(5)6)10-11-23(3)17-27-19-28-32-26(20-38-28)13-12-25(31)18-30(35)36-24(4)16-22(2)8-7-9-29(34)37-27/h7-11,14,17,20,24-25,27H,12-13,15-16,18-19,31H2,1-6H3/b9-7-,11-10+,21-14+,22-8+,23-17+/t24-,25+,27+/m0/s1
  • InChiKey: 
    OKCOLQKYUABEJR-GFYARHHKSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

131981347

RNA-SM complexes

PDB code Deposition date Reference publication
6xki June 26, 2020 Naineni Sai Kiran, Liang Jason, Hull Kenneth, Cencic Regina, Zhu Mingzhao, Northcote Peter, Teesdale-Spittle Paul, Romo Daniel, Nagar Bhushan, Pelletier Jerry. . Functional mimicry revealed by the crystal structure of an eIF4A:RNA complex bound to the interfacial inhibitor, desmethyl pateamine A Cell Chemical Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 541.30 g/mol
HBA 8
HBD 1
HBA + HBD
AlogP 5.10
TPSA 94.75
RB 5

Radar chart