HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound RCG

Identifiers

  • Canonical SMILES: 
    COc1ccc(cc1)[C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@@H]([C@H]3c5ccccc5)C(=O)N(C)C
  • InChi: 
    InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1
  • InChiKey: 
    DAPAQENNNINUPW-IDAMAFBJSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

331783 CHEMBL438139 DB15495

RNA-SM complexes

PDB code Deposition date Reference publication
5zc9 Feb. 16, 2018 Iwasaki Shintaro, Iwasaki Wakana, Takahashi Mari, Sakamoto Ayako, Watanabe Chiduru, Shichino Yuichi, Floor Stephen N., Fujiwara Koichi, Mito Mari, Dodo Kosuke, Sodeoka Mikiko, Imataka Hiroaki, Honma Teruki, Fukuzawa Kaori, Ito Takuhiro, Ingolia Nicholas T.. . The Translation Inhibitor Rocaglamide Targets a Bimolecular Cavity between eIF4A and Polypurine RNA Molecular Cell

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 505.21 g/mol
HBA 7
HBD 2
HBA + HBD
AlogP 3.05
TPSA 97.69
RB 6

Radar chart