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Chemical structure of Relacatib

GC63856

Relacatib

Also known as N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

Relacatib (SB-462795) is a novel, potent, and orally active inhibitor of human cathepsins K, L, and V with Ki values of 41 pM, 68 pM, and 53 pM, respectively

ChemicalCAS362505-84-8MW540.63FormulaC27H32N4O6S
CAS number
362505-84-8
Molecular weight
540.63
Formula
C27H32N4O6S
InChIKey
BWYBBMQLUKXECQ-GIVPXCGWSA-N
Catalogue number
GC63856
Brand
GLPBIO
Computed properties PubChem CID 6918602 · XLogP 3.9 · TPSA 147 Ų · H-bond donors 2
XLogP
3.9
TPSA
147 Ų
H-bond donors
2
H-bond acceptors
8
Rotatable bonds
8
Heavy atoms
38

SMILES C[C@@H]1CC[C@@H](C(=O)CN1S(=O)(=O)C2=CC=CC=N2)NC(=O)[C@H](CC(C)C)NC(=O)C3=CC4=CC=CC=C4O3

Computed descriptors from PubChem (CID 6918602), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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