HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound DXT

Identifiers

  • Canonical SMILES: 
    C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C(N)=O)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O
  • IUPAC name: 
    (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
  • InChi: 
    InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1
  • InChiKey: 
    JBIWCJUYHHGXTC-AKNGSSGZSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

RNA-SM complexes

PDB code Deposition date Reference publication
9pih July 10, 2025 Devarkar Swapnil C., Lomakin Ivan B., Wang Jimin, Grada Ayman, Bunick Christopher G.. . Dual site targeting of the bacterial 70S ribosome by tetracyclines Nature Communications
9pih July 10, 2025 Devarkar Swapnil C., Lomakin Ivan B., Wang Jimin, Grada Ayman, Bunick Christopher G.. . Dual site targeting of the bacterial 70S ribosome by tetracyclines Nature Communications
9pih July 10, 2025 Devarkar Swapnil C., Lomakin Ivan B., Wang Jimin, Grada Ayman, Bunick Christopher G.. . Dual site targeting of the bacterial 70S ribosome by tetracyclines Nature Communications
9pih July 10, 2025 Devarkar Swapnil C., Lomakin Ivan B., Wang Jimin, Grada Ayman, Bunick Christopher G.. . Dual site targeting of the bacterial 70S ribosome by tetracyclines Nature Communications
9pih July 10, 2025 Devarkar Swapnil C., Lomakin Ivan B., Wang Jimin, Grada Ayman, Bunick Christopher G.. . Dual site targeting of the bacterial 70S ribosome by tetracyclines Nature Communications
9pih July 10, 2025 Devarkar Swapnil C., Lomakin Ivan B., Wang Jimin, Grada Ayman, Bunick Christopher G.. . Dual site targeting of the bacterial 70S ribosome by tetracyclines Nature Communications
9pj7 July 12, 2025 Devarkar Swapnil C., Lomakin Ivan B., Wang Jimin, Grada Ayman, Bunick Christopher G.. . Dual site targeting of the bacterial 70S ribosome by tetracyclines Nature Communications
9pj7 July 12, 2025 Devarkar Swapnil C., Lomakin Ivan B., Wang Jimin, Grada Ayman, Bunick Christopher G.. . Dual site targeting of the bacterial 70S ribosome by tetracyclines Nature Communications
9pj7 July 12, 2025 Devarkar Swapnil C., Lomakin Ivan B., Wang Jimin, Grada Ayman, Bunick Christopher G.. . Dual site targeting of the bacterial 70S ribosome by tetracyclines Nature Communications
9pj7 July 12, 2025 Devarkar Swapnil C., Lomakin Ivan B., Wang Jimin, Grada Ayman, Bunick Christopher G.. . Dual site targeting of the bacterial 70S ribosome by tetracyclines Nature Communications
9pj7 July 12, 2025 Devarkar Swapnil C., Lomakin Ivan B., Wang Jimin, Grada Ayman, Bunick Christopher G.. . Dual site targeting of the bacterial 70S ribosome by tetracyclines Nature Communications
9pj7 July 12, 2025 Devarkar Swapnil C., Lomakin Ivan B., Wang Jimin, Grada Ayman, Bunick Christopher G.. . Dual site targeting of the bacterial 70S ribosome by tetracyclines Nature Communications
9pj7 July 12, 2025 Devarkar Swapnil C., Lomakin Ivan B., Wang Jimin, Grada Ayman, Bunick Christopher G.. . Dual site targeting of the bacterial 70S ribosome by tetracyclines Nature Communications
9slg Sept. 3, 2025
9sx2 Oct. 8, 2025
9t61 Nov. 6, 2025
9tz5 Jan. 22, 2026
9tz5 Jan. 22, 2026
9tz5 Jan. 22, 2026
9tze Jan. 22, 2026
9tze Jan. 22, 2026
9tze Jan. 22, 2026

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 444.15 g/mol
HBA 9
HBD 6
HBA + HBD
AlogP -0.35
TPSA 181.62
RB 2

Radar chart