HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound LYA

Identifiers

  • Canonical SMILES: 
    NC1=NC(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c[nH]c2N1
  • IUPAC name: 
    N-({4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl}carbonyl)-L-glutamic acid
  • InChi: 
    InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
  • InChiKey: 
    WBXPDJSOTKVWSJ-ZDUSSCGKSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

135410875 CHEMBL225072 DB00642

RNA-SM complexes

PDB code Deposition date Reference publication
4lvy July 26, 2013 Trausch Jeremiah J., Batey Robert T.. . A Disconnect between High-Affinity Binding and Efficient Regulation by Antifolates and Purines in the Tetrahydrofolate Riboswitch Chemistry & Biology
4lvy July 26, 2013 Trausch Jeremiah J., Batey Robert T.. . A Disconnect between High-Affinity Binding and Efficient Regulation by Antifolates and Purines in the Tetrahydrofolate Riboswitch Chemistry & Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 427.15 g/mol
HBA 6
HBD 6
HBA + HBD
AlogP 0.67
TPSA 191.26
RB 9

Radar chart