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Chemical structure of RO5461111

GC69824

RO5461111

Also known as (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

RO5461111 is a highly specific and orally effective Cathepsin S inhibitor (IC50: 0·4 nM, human Cathepsin S; 0·5 nM, murine Cathepsin S)· It can effectively inhibit antigen-specific T cell and B cell activation· RO5461111 has an improvement effect on pulmonary inflammation and lupus nephritis

ChemicalCAS1252637-46-9MW614.56FormulaC27H24F6N4O4S
CAS number
1252637-46-9
Molecular weight
614.56
Formula
C27H24F6N4O4S
Solubility
DMSO ： 100 mg/mL (162·72 mM; Need ultrasonic)
InChIKey
CDBYZSRUFZXRLK-QUCCMNQESA-N
Catalogue number
GC69824
Brand
GLPBIO
Computed properties PubChem CID 59543651 · XLogP 3.6 · TPSA 129 Ų · H-bond donors 1
XLogP
3.6
TPSA
129 Ų
H-bond donors
1
H-bond acceptors
12
Rotatable bonds
6
Heavy atoms
42

SMILES CC1=NC=CC(=C1)C2=CC(=C(C=C2)S(=O)(=O)[C@@H]3C[C@H](N(C3)C(=O)C4(CC4)C(F)(F)F)C(=O)NC5(CC5)C#N)C(F)(F)F

Computed descriptors from PubChem (CID 59543651), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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