HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound MVM

Identifiers

  • Canonical SMILES: 
    Clc1cccnc1N([C@@H]2CCCNC2)C(=O)c3ccc(cc3)n4nnc5cccnc45
  • IUPAC name: 
    N-(3-chloropyridin-2-yl)-N-[(3R)-piperidin-3-yl]-4-(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)benzamide
  • InChi: 
    InChI=1S/C22H20ClN7O/c23-18-5-2-12-25-20(18)29(17-4-1-11-24-14-17)22(31)15-7-9-16(10-8-15)30-21-19(27-28-30)6-3-13-26-21/h2-3,5-10,12-13,17,24H,1,4,11,14H2/t17-/m1/s1
  • InChiKey: 
    FDTXHWQFIXYHCL-QGZVFWFLSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

86271238 CHEMBL4109308

RNA-SM complexes

PDB code Deposition date Reference publication
6ole April 16, 2019 Li Wenfei, Ward Fred R., McClure Kim F., Chang Stacey Tsai-Lan, Montabana Elizabeth, Liras Spiros, Dullea Robert G., Cate Jamie H. D.. . Structural basis for selective stalling of human ribosome nascent chain complexes by a drug-like molecule Nature Structural & Molecular Biology
6olf April 16, 2019 Li Wenfei, Ward Fred R., McClure Kim F., Chang Stacey Tsai-Lan, Montabana Elizabeth, Liras Spiros, Dullea Robert G., Cate Jamie H. D.. . Structural basis for selective stalling of human ribosome nascent chain complexes by a drug-like molecule Nature Structural & Molecular Biology
6olg April 16, 2019 Li Wenfei, Ward Fred R., McClure Kim F., Chang Stacey Tsai-Lan, Montabana Elizabeth, Liras Spiros, Dullea Robert G., Cate Jamie H. D.. . Structural basis for selective stalling of human ribosome nascent chain complexes by a drug-like molecule Nature Structural & Molecular Biology
6oli April 16, 2019 Li Wenfei, Ward Fred R., McClure Kim F., Chang Stacey Tsai-Lan, Montabana Elizabeth, Liras Spiros, Dullea Robert G., Cate Jamie H. D.. . Structural basis for selective stalling of human ribosome nascent chain complexes by a drug-like molecule Nature Structural & Molecular Biology
6olz April 17, 2019 Li Wenfei, Ward Fred R., McClure Kim F., Chang Stacey Tsai-Lan, Montabana Elizabeth, Liras Spiros, Dullea Robert G., Cate Jamie H. D.. . Structural basis for selective stalling of human ribosome nascent chain complexes by a drug-like molecule Nature Structural & Molecular Biology
6om0 April 17, 2019 Li Wenfei, Ward Fred R., McClure Kim F., Chang Stacey Tsai-Lan, Montabana Elizabeth, Liras Spiros, Dullea Robert G., Cate Jamie H. D.. . Structural basis for selective stalling of human ribosome nascent chain complexes by a drug-like molecule Nature Structural & Molecular Biology
6om7 April 18, 2019 Li Wenfei, Ward Fred R., McClure Kim F., Chang Stacey Tsai-Lan, Montabana Elizabeth, Liras Spiros, Dullea Robert G., Cate Jamie H. D.. . Structural basis for selective stalling of human ribosome nascent chain complexes by a drug-like molecule Nature Structural & Molecular Biology
6xa1 June 3, 2020 Li Wenfei, Chang Stacey Tsai-Lan, Ward Fred. R., Cate Jamie H. D.. . Selective inhibition of human translation termination by a drug-like compound Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 433.14 g/mol
HBA 6
HBD 1
HBA + HBD
AlogP 3.26
TPSA 88.83
RB 4

Radar chart