Compound ID | 2439

Update compound information

Adenine–benzyltriazolo–pleuromutilin conjugate 35

Synonym(s): 22-[4-(4-((Adenine-9-yl)methyl)phenyl)-1H-1,2,3-triazol-1-yl]-22-deoxypleuromutilin

Class: Small molecule antibacterial agent

Agent Type: Synthetic; Small molecule; Direct acting; Antibiotic adjuvant;
Spectrum of activity: Gram-positive
Mechanism of action: Protein synthesis inhibitor
Target Pathogen: Active against methicillin-resistant and -susceptible Staphylococcus aureus
Description: Synthetic compound; no mammalian cytotoxicity; an antibiotic conjugate
Institute where first reported: Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, 5230 Odense M, Denmark
Year first mentioned: 2020
Development status: Experimental
Chemical structure(s):
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Molecular weight: 652.79
Iso. SMILES: C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CN4C=C(N=N4)C5=CC=C(C=C5)CN6C=NC7=C(N=CN=C76)N)C
InChI Key: HQIWDRDUCRRUSF-JRXHTQEJSA-N
Can. SMILES: C=C[C@]1(C)C[C@H]([C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]23)[C@@H](C)[C@@H]1O)OC(=O)CN4C=C(C5=CC=C(C=C5)CN6C=NC7=C6N=CN=C7N)N=N4
InChI: InChI=1S/C36H44N8O4/c1-6-34(4)15-27(35(5)21(2)11-13-36(22(3)31(34)47)14-12-26(45)30(35)36)48-28(46)18-44-17-25(41-42-44)24-9-7-23(8-10-24)16-43-20-40-29-32(37)38-19-39-33(29)43/h6-10,17,19-22,27,30-31,47H,1,11-16,18H2,2-5H3,(H2,37,38,39)/t21-,22+,27-,30+,31+,34-,35+,36+/m1/s1
External links:
PubChem link: https://pubchem.ncbi.nlm.nih.gov/compound/162647988
Citation: https://pubs.acs.org/doi/10.1021/acs.jmedchem.0c01328
Patent: WO2021219813A1

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