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Harnessing RIBOnucleic acid - Small molecules Structures

Compound VTE

Identifiers

  • Canonical SMILES: 
    Oc1cc(cc(O)c1O)C(=O)c2oc3ccc(cc3c2)C(=O)NCCN4CCCC4
  • InChi: 
    InChI=1S/C22H22N2O6/c25-16-10-15(11-17(26)21(16)28)20(27)19-12-14-9-13(3-4-18(14)30-19)22(29)23-5-8-24-6-1-2-7-24/h3-4,9-12,25-26,28H,1-2,5-8H2,(H,23,29)
  • InChiKey: 
    FQUBMOYVKLVEKR-UHFFFAOYSA-N
  • SMARTS: 
    [#8]-[#6]1:[#6]:[#6](:[#6]:[#6](-[#8]):[#6]:1-[#8])-[#6](=[#8])-[#6]1:[#8]:[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2:[#6]:1)-[#6](=[#8])-[#7]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 134715333 ChEMBL Logo CHEMBL5273378 PDB Logo VTE

RNA-SM complexes

PDB code Deposition date Reference publication
8ols March 30, 2023 Silvestri Ilaria, Manigrasso Jacopo, Andreani Alessandro, Brindani Nicoletta, Mas Caroline, Reiser Jean-Baptiste, Vidossich Pietro, Martino Gianfranco, McCarthy Andrew A., De Vivo Marco, Marcia Marco. 2024. Targeting the conserved active site of splicing machines with specific and selective small molecule modulators Nature Communications
8olz March 30, 2023 Silvestri Ilaria, Manigrasso Jacopo, Andreani Alessandro, Brindani Nicoletta, Mas Caroline, Reiser Jean-Baptiste, Vidossich Pietro, Martino Gianfranco, McCarthy Andrew A., De Vivo Marco, Marcia Marco. 2024. Targeting the conserved active site of splicing machines with specific and selective small molecule modulators Nature Communications
8rui Jan. 30, 2024 Silvestri Ilaria, Manigrasso Jacopo, Andreani Alessandro, Brindani Nicoletta, Mas Caroline, Reiser Jean-Baptiste, Vidossich Pietro, Martino Gianfranco, McCarthy Andrew A., De Vivo Marco, Marcia Marco. 2024. Targeting the conserved active site of splicing machines with specific and selective small molecule modulators Nature Communications
8rum Jan. 31, 2024 Silvestri Ilaria, Manigrasso Jacopo, Andreani Alessandro, Brindani Nicoletta, Mas Caroline, Reiser Jean-Baptiste, Vidossich Pietro, Martino Gianfranco, McCarthy Andrew A., De Vivo Marco, Marcia Marco. 2024. Targeting the conserved active site of splicing machines with specific and selective small molecule modulators Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 410.15 g/mol
HBA 7
HBD 4
HBA + HBD
AlogP 2.61
TPSA 123.24
RB 6

Radar chart