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Chemical structure of CRS3123 dihydrochloride

GC66395

CRS3123 dihydrochloride

Also known as 5-[3-[[(4R)-6,8-dibromo-3,4-dihydro-2H-chromen-4-yl]amino]propylamino]-4H-thieno[3,2-b]pyridin-7-one;dihydrochloride

CRS3123 (REP-3123) dihydrochloride, a fully synthetic antibacterial agent, potently inhibits methionyl-tRNA synthetase (MetRS) of Clostridioides difficile, inhibiting Clostridioides difficile toxin production and spore formation· CRS3123 dihydrochloride is an oral agent for the research of Clostridioides difficile infection (CDI)

ChemicalCAS1013915-99-5MW586.17FormulaC19H21Br2Cl2N3O2S
CAS number
1013915-99-5
Molecular weight
586.17
Formula
C19H21Br2Cl2N3O2S
Solubility
DMSO ： 100 mg/mL (170·60 mM; Need ultrasonic)
InChIKey
HZJABMYSJSDCBO-FMOMHUKBSA-N
Catalogue number
GC66395
Brand
GLPBIO
Computed properties PubChem CID 24762985 · TPSA 90.6 Ų · H-bond donors 5 · H-bond acceptors 6
TPSA
90.6 Ų
H-bond donors
5
H-bond acceptors
6
Rotatable bonds
6
Heavy atoms
29

SMILES C1COC2=C([C@@H]1NCCCNC3=CC(=O)C4=C(N3)C=CS4)C=C(C=C2Br)Br.Cl.Cl

Computed descriptors from PubChem (CID 24762985), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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