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Chemical structure of S·pombe lumazine synthase-IN-1

GC39839

S·pombe lumazine synthase-IN-1

Also known as 6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

S·pombe lumazine synthase-IN-1 is an inhibitor of?lumazine synthases?with?Ki?values of 243 μM and 9·6 μM for?Schizosaccharomyces pombe?and?Mycobacterium tuberculosis?lumazine synthases, respectively

ChemicalCAS331726-35-3MW319.27FormulaC14H13N3O6
CAS number
331726-35-3
Molecular weight
319.27
Formula
C14H13N3O6
Solubility
DMSO： 31·25 mg/mL (97·88 mM); Water： ＜ 0·1 mg/mL (insoluble)
InChIKey
PKSLOHMKDSSQHQ-HWKANZROSA-N
Catalogue number
GC39839
Brand
GLPBIO
Computed properties PubChem CID 5334447 · XLogP 1.3 · TPSA 122 Ų · H-bond donors 2
XLogP
1.3
TPSA
122 Ų
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
4
Heavy atoms
23

SMILES COC1=C(C=C(C=C1)/C=C/C2=C(C(=O)NC(=O)N2)[N+](=O)[O-])OC

Computed descriptors from PubChem (CID 5334447), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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