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Chemical structure of TD-0212 TFA

GC38856

TD-0212 TFA

Also known as 2-[4-[[2-ethoxy-4-ethyl-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid;2,2,2-trifluoroacetic acid

TD-0212 TFA is an orally active dual pharmacology angiotensin II type 1 receptor (AT1) antagonist and neprilysin (NEP) inhibitor, with a pKi of 8·9 for AT1 and a pIC50 of 9·2 for NEP

ChemicalCAS1073549-11-7MW641.67FormulaC30H35F4N3O6S
CAS number
1073549-11-7
Molecular weight
641.67
Formula
C30H35F4N3O6S
Solubility
DMSO: 125 mg/mL (194·80 mM)
InChIKey
HYFVVNVEHLLCLR-UQIIZPHYSA-N
Catalogue number
GC38856
Brand
GLPBIO
Computed properties PubChem CID 145925648 · TPSA 132 Ų · H-bond donors 4 · H-bond acceptors 12
TPSA
132 Ų
H-bond donors
4
H-bond acceptors
12
Rotatable bonds
12
Heavy atoms
44

SMILES CCC1=C(N(C(=N1)OCC)CC2=C(C=C(C=C2)C3=CC=CC=C3C(=O)O)F)CNC(=O)[C@H](CC(C)C)S.C(=O)(C(F)(F)F)O

Computed descriptors from PubChem (CID 145925648), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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