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Chemical structure of Heptamidine

GC60188

Heptamidine

Also known as 4-[7-(4-carbamimidoylphenoxy)heptoxy]benzenecarboximidamide

Heptamidine (SBi4211) is a potent Pentamidine-related inhibitor of the calcium-binding protein S100B (Kd=6·9 μM), selectively kills melanoma cells with S100B over those without S100B

ChemicalCAS94345-47-8MW368.47FormulaC21H28N4O2
CAS number
94345-47-8
Molecular weight
368.47
Formula
C21H28N4O2
InChIKey
IUJKKCRARYRWFG-UHFFFAOYSA-N
Catalogue number
GC60188
Brand
GLPBIO
Computed properties PubChem CID 9929221 · XLogP 3.5 · TPSA 118 Ų · H-bond donors 4
XLogP
3.5
TPSA
118 Ų
H-bond donors
4
H-bond acceptors
4
Rotatable bonds
12
Heavy atoms
27

SMILES C1=CC(=CC=C1C(=N)N)OCCCCCCCOC2=CC=C(C=C2)C(=N)N

Computed descriptors from PubChem (CID 9929221), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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