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Chemical structure of Rencofilstat

GC75197

Rencofilstat

Also known as N-[(7R,8R)-8-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]acetamide

Rencofilstat (CRV431) is a pan-cyclophilin inhibitor with IC50 values of 2·5 nM, 3·1 nM, 2·8 nM, 7·3 nM for Cyp A, CypB, Cyp D and Cyp G, respectively

ChemicalCAS1383420-08-3MW1303.76FormulaC67H122N12O13
CAS number
1383420-08-3
Molecular weight
1303.76
Formula
C67H122N12O13
Solubility
DMSO： 50 mg/mL (38·35 mM; Need ultrasonic)
InChIKey
KBARHGHBFILILC-NGIJKBHDSA-N
Catalogue number
GC75197
Brand
GLPBIO
Computed properties PubChem CID 134812041 · XLogP 8.1 · TPSA 308 Ų · H-bond donors 6
XLogP
8.1
TPSA
308 Ų
H-bond donors
6
H-bond acceptors
13
Rotatable bonds
20
Heavy atoms
92

SMILES CC[C@H]1C(=O)N([C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)CCCCCCNC(=O)C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C

Computed descriptors from PubChem (CID 134812041), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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