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Chemical structure of Rifalazil

GC61246

Rifalazil

Also known as [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate

Rifalazil (KRM-1648; ABI-1648), a rifamycin derivative, inhibits the bacterial DNA-dependent RNA polymerase and kills bacterial cells by blocking off the β-subunit in?RNA polymerase

ChemicalCAS129791-92-0MW941.07FormulaC51H64N4O13
CAS number
129791-92-0
Molecular weight
941.07
Formula
C51H64N4O13
Solubility
DMSO： 8·33 mg/mL (8·85 mM)
InChIKey
IXSVOCGZBUJEPI-HTQYORAHSA-N
Catalogue number
GC61246
Brand
GLPBIO
Computed properties PubChem CID 135431094 · XLogP 3.3 · TPSA 226 Ų · H-bond donors 5
XLogP
3.3
TPSA
226 Ų
H-bond donors
5
H-bond acceptors
16
Rotatable bonds
6
Heavy atoms
68

SMILES C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C([C@](O5)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCN(CC7)CC(C)C)O3)/C

Computed descriptors from PubChem (CID 135431094), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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