HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound LQQ

Identifiers

  • Canonical SMILES: 
    CC(=O)C1=C(C)c2cnc(Nc3ccc(cn3)N4CCNCC4)nc2N(C5CCCC5)C1=O
  • IUPAC name: 
    6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7(8H)-one
  • InChi: 
    InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)
  • InChiKey: 
    AHJRHEGDXFFMBM-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

5330286 CHEMBL189963 DB09073

RNA-SM complexes

PDB code Deposition date Reference publication
9pde June 30, 2025 Ramireddy Ravikanth Reddy, Vidalala Venkata, Chaubey Bhawna, Olsen Gregory L, Varani Gabriele. . Three-dimensional structure of the palbociclib–HIV TAR complex Nucleic Acids Research
9pdf June 30, 2025 Ramireddy Ravikanth Reddy, Vidalala Venkata, Chaubey Bhawna, Olsen Gregory L, Varani Gabriele. . Three-dimensional structure of the palbociclib–HIV TAR complex Nucleic Acids Research
9pdg June 30, 2025 Ramireddy Ravikanth Reddy, Vidalala Venkata, Chaubey Bhawna, Olsen Gregory L, Varani Gabriele. . Three-dimensional structure of the palbociclib–HIV TAR complex Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 447.24 g/mol
HBA 8
HBD 2
HBA + HBD
AlogP 2.97
TPSA 105.04
RB 5

Radar chart