zosurabalpin   Click here for help

GtoPdb Ligand ID: 12950

Synonyms: Abx MCP | RG6006 | RO7223280
PDB Ligand
Compound class: Synthetic organic
Comment: Zosurabalpin is a macrolide antibacterial that is being developed by Hoffmann-La Roche [3]. It is one of the compounds that are claimed in Hoffmann-La Roche's patent WO2019206853A1 [1].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 13
Hydrogen bond donors 7
Rotatable bonds 11
Topological polar surface area 229.57
Molecular weight 790.98
XLogP 1.57
No. Lipinski's rules broken 4
SMILES / InChI / InChIKey
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Canonical SMILES CN1[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)NCC4=C(C=CC=C4SC5=NC=CC=C5CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C1=O)C6=CC=C(C=C6)C(=O)O
Isomeric SMILES CN1[C@H](C(=O)NCC2=C(C=CC=C2SC3=C(CN[C@H](C(=O)N[C@H](C1=O)CCCCN)CCCN)C=CC=N3)C4=CC=C(C=C4)C(=O)O)CC5=CNC6=CC=CC=C65
InChI InChI=1S/C43H50N8O5S/c1-51-37(23-30-25-47-34-12-3-2-10-32(30)34)40(53)49-26-33-31(27-16-18-28(19-17-27)43(55)56)11-6-15-38(33)57-41-29(9-8-22-46-41)24-48-35(14-7-21-45)39(52)50-36(42(51)54)13-4-5-20-44/h2-3,6,8-12,15-19,22,25,35-37,47-48H,4-5,7,13-14,20-21,23-24,26,44-45H2,1H3,(H,49,53)(H,50,52)(H,55,56)/t35-,36-,37-/m0/s1
InChI Key NJFUXFYUHIHHOJ-FSEITFBQSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzoic acid
International Nonproprietary Names Click here for help
INN number INN
12320 zosurabalpin
Synonyms Click here for help
Abx MCP | RG6006 | RO7223280
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo Zosurabalpin
Other databases
CAS Registry No. 2379336-76-0 (source: Scifinder)
GtoPdb PubChem SID 485206071
PubChem CID 148636827
RCSB PDB Ligand VB6
Search Google for chemical match using the InChIKey NJFUXFYUHIHHOJ-FSEITFBQSA-N
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UniChem Compound Search for chemical match using the InChIKey NJFUXFYUHIHHOJ-FSEITFBQSA-N
UniChem Connectivity Search for chemical match using the InChIKey NJFUXFYUHIHHOJ-FSEITFBQSA-N