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Chemical structure of ACT-678689

GC75873

ACT-678689

Also known as N-[6-chloro-5-[2-[(12S)-12-(2-fluoro-4-methylphenyl)-4-methyl-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]-2-oxoethoxy]-2-pyridinyl]methanesulfonamide

ACT-678689 (Compound Example 1·53·4) is a tryptophan hydroxylase (TPH) inhibitor with an IC50 of 8 nM

ChemicalCAS1783256-96-1MW565.04FormulaC23H22ClFN6O4S2
CAS number
1783256-96-1
Molecular weight
565.04
Formula
C23H22ClFN6O4S2
Solubility
DMSO： ≥ 100 mg/mL (176·98 mM)
InChIKey
XGWSHBGTWKYXMM-FQEVSTJZSA-N
Catalogue number
GC75873
Brand
GLPBIO
Computed properties PubChem CID 122531153 · XLogP 3.7 · TPSA 155 Ų · H-bond donors 1
XLogP
3.7
TPSA
155 Ų
H-bond donors
1
H-bond acceptors
10
Rotatable bonds
6
Heavy atoms
37

SMILES CC1=CC(=C(C=C1)[C@H]2C3=C(CCN2C(=O)COC4=C(N=C(C=C4)NS(=O)(=O)C)Cl)N=C5N3N=C(S5)C)F

Computed descriptors from PubChem (CID 122531153), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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