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Chemical structure of S100P-IN-1

GC69849

S100P-IN-1

Also known as 3-(1-nitro-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid

S100P-IN-1 (Compound 4) is a S100P inhibitor with an IC50 value of 22·7 nM· S100P-IN-1 has anti-metastatic effects on pancreatic cancer cells

ChemicalCAS690991-06-1MW440.4FormulaC25H16N2O6
CAS number
690991-06-1
Molecular weight
440.4
Formula
C25H16N2O6
Solubility
DMSO ： 100 mg/mL (227·07 mM; Need ultrasonic)
InChIKey
MJGGCGYBUPPFMU-UHFFFAOYSA-N
Catalogue number
GC69849
Brand
GLPBIO
Computed properties PubChem CID 2936550 · XLogP 2.8 · TPSA 121 Ų · H-bond donors 1
XLogP
2.8
TPSA
121 Ų
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
2
Heavy atoms
33

SMILES C1=CC=C2C(=C1)C3C4C(C2(C5=CC=CC=C35)[N+](=O)[O-])C(=O)N(C4=O)C6=CC=CC(=C6)C(=O)O

Computed descriptors from PubChem (CID 2936550), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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