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Chemical structure of Cyclophilin inhibitor 1

GC74873

Cyclophilin inhibitor 1

Also known as (2'R,5'S,11'S,14'S,18'E)-2',11'-dimethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone

Cyclophilin inhibitor 1 is a potent and orally bioavailable cyclophilin A inhibitor, with a Kd of 5 nM, shows effective anti-HCV activity, with an EC50 of 98 nM for HCV 2a

ChemicalCAS1509904-96-4MW593.67FormulaC31H39N5O7
CAS number
1509904-96-4
Molecular weight
593.67
Formula
C31H39N5O7
Solubility
DMSO： ≥ 100 mg/mL (168·44 mM)
InChIKey
IVDFPOWAIHEKAG-GOZMEEBJSA-N
Catalogue number
GC74873
Brand
GLPBIO
Computed properties PubChem CID 90306602 · XLogP 2.5 · TPSA 148 Ų · H-bond donors 3
XLogP
2.5
TPSA
148 Ų
H-bond donors
3
H-bond acceptors
9
Rotatable bonds
1
Heavy atoms
43

SMILES C[C@@H]1C2=NC3=C(C=CC(=C3)/C=C/C4(COCOC4)C(=O)O[C@H](C(=O)N[C@H](C(=O)N5CCC[C@H](N5)C(=O)N1)C)C(C)C)C=C2

Computed descriptors from PubChem (CID 90306602), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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