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Chemical structure of LY 345899

GC31357

LY 345899

Also known as (2S)-2-[[4-(3-amino-1,9-dioxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid

LY 345899 is a Folate analog and is a methylene tetrahydrofolate dehydrogenase (MTHFD1; DC301) and MTHFD2 inbhibitor with IC50 values of 96 nM and 663 nM, respectively and a Ki of 18 nM for MTHFD1

ChemicalCAS10538-99-5MW471.42FormulaC20H21N7O7
CAS number
10538-99-5
Molecular weight
471.42
Formula
C20H21N7O7
Solubility
DMSO : 125 mg/mL (265·16 mM)
InChIKey
JSNFRYBHBVDHSG-KIYNQFGBSA-N
Catalogue number
GC31357
Brand
GLPBIO
Computed properties PubChem CID 135484014 · XLogP -1.6 · TPSA 207 Ų · H-bond donors 6
XLogP
-1.6
TPSA
207 Ų
H-bond donors
6
H-bond acceptors
9
Rotatable bonds
7
Heavy atoms
34

SMILES C1C2CN(C(=O)N2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O

Computed descriptors from PubChem (CID 135484014), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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