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Chemical structure of Rodatristat ethyl

GC62458

Rodatristat ethyl

Also known as ethyl (3S)-8-[2-amino-6-[(1R)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate

Rodatristat ethyl (KAR5585) is a first-in-class oral tryptophan hydroxylase 1 (TPH1) Inhibitor with nanomolar in vitro potency

ChemicalCAS1673571-51-1MW590.04FormulaC29H31ClF3N5O3
CAS number
1673571-51-1
Molecular weight
590.04
Formula
C29H31ClF3N5O3
Solubility
DMSO ： 100 mg/mL (169·48 mM; ultrasonic and warming and heat to 60°C)
InChIKey
TZSZZENYCISATO-WIOPSUGQSA-N
Catalogue number
GC62458
Brand
GLPBIO
Computed properties PubChem CID 92045025 · XLogP 6.1 · TPSA 103 Ų · H-bond donors 2
XLogP
6.1
TPSA
103 Ų
H-bond donors
2
H-bond acceptors
11
Rotatable bonds
8
Heavy atoms
41

SMILES CCOC(=O)[C@@H]1CC2(CCN(CC2)C3=CC(=NC(=N3)N)O[C@H](C4=C(C=C(C=C4)Cl)C5=CC=CC=C5)C(F)(F)F)CN1

Computed descriptors from PubChem (CID 92045025), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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