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Chemical structure of Rodatristat

GC63842

Rodatristat

Also known as (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-carboxylic acid

Rodatristat (KAR5417) is a potent tryptophan hydroxylase 1 (TPH1) and TPH2 inhibitor with IC50s value of 33 nM and 7 nM, respectively, and shows robust reduction of intestinal serotonin (5-HT) levels in mice

ChemicalCAS1673568-73-4MW561.98FormulaC27H27ClF3N5O3
CAS number
1673568-73-4
Molecular weight
561.98
Formula
C27H27ClF3N5O3
Solubility
DMSO ： 20 mg/mL (35·59 mM; ultrasonic and warming and heat to 80°C)
InChIKey
ZNSPHKJFQDEABI-NZQKXSOJSA-N
Catalogue number
GC63842
Brand
GLPBIO
Computed properties PubChem CID 117947705 · XLogP 3.2 · TPSA 114 Ų · H-bond donors 3
XLogP
3.2
TPSA
114 Ų
H-bond donors
3
H-bond acceptors
11
Rotatable bonds
6
Heavy atoms
39

SMILES C1CN(CCC12C[C@H](NC2)C(=O)O)C3=CC(=NC(=N3)N)O[C@H](C4=C(C=C(C=C4)Cl)C5=CC=CC=C5)C(F)(F)F

Computed descriptors from PubChem (CID 117947705), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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