HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound V7A

Identifiers

  • Canonical SMILES: 
    CON(C)Cc1ccc(O)c2C(=O)C3=C(O)[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H](N(C)C)C(=C(C(N)=O)C4=O)O
  • IUPAC name: 
    (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-7-{[methoxy(methyl)amino]methyl}-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
  • InChi: 
    InChI=1S/C24H29N3O8/c1-26(2)18-13-8-11-7-12-10(9-27(3)35-4)5-6-14(28)16(12)19(29)15(11)21(31)24(13,34)22(32)17(20(18)30)23(25)33/h5-6,11,13,18,28,30-31,34H,7-9H2,1-4H3,(H2,25,33)/t11-,13-,18-,24-/m0/s1
  • InChiKey: 
    PQJQFLNBMSCUSH-SBAJWEJLSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

RNA-SM complexes

PDB code Deposition date Reference publication
6xqd July 9, 2020 Batool Zahra, Lomakin Ivan B., Polikanov Yury S., Bunick Christopher G.. . Sarecycline interferes with tRNA accommodation and tethers mRNA to the 70S ribosome Proceedings of the National Academy of Sciences
6xqd July 9, 2020 Batool Zahra, Lomakin Ivan B., Polikanov Yury S., Bunick Christopher G.. . Sarecycline interferes with tRNA accommodation and tethers mRNA to the 70S ribosome Proceedings of the National Academy of Sciences
6xqe July 9, 2020 Batool Zahra, Lomakin Ivan B., Polikanov Yury S., Bunick Christopher G.. . Sarecycline interferes with tRNA accommodation and tethers mRNA to the 70S ribosome Proceedings of the National Academy of Sciences
6xqe July 9, 2020 Batool Zahra, Lomakin Ivan B., Polikanov Yury S., Bunick Christopher G.. . Sarecycline interferes with tRNA accommodation and tethers mRNA to the 70S ribosome Proceedings of the National Academy of Sciences
8crx May 12, 2022 Lomakin Ivan B, Devarkar Swapnil C, Patel Shivali, Grada Ayman, Bunick Christopher G. . Sarecycline inhibits protein translation inCutibacterium acnes70S ribosome using a two-site mechanism Nucleic Acids Research
8crx May 12, 2022 Lomakin Ivan B, Devarkar Swapnil C, Patel Shivali, Grada Ayman, Bunick Christopher G. . Sarecycline inhibits protein translation inCutibacterium acnes70S ribosome using a two-site mechanism Nucleic Acids Research
8cvm May 18, 2022 Lomakin Ivan B, Devarkar Swapnil C, Patel Shivali, Grada Ayman, Bunick Christopher G. . Sarecycline inhibits protein translation inCutibacterium acnes70S ribosome using a two-site mechanism Nucleic Acids Research
8cvo May 18, 2022 Lomakin Ivan B, Devarkar Swapnil C, Patel Shivali, Grada Ayman, Bunick Christopher G. . Sarecycline inhibits protein translation inCutibacterium acnes70S ribosome using a two-site mechanism Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 487.20 g/mol
HBA 10
HBD 5
HBA + HBD
AlogP 0.11
TPSA 173.86
RB 5

Radar chart