Molecular Identity
Pentamidine
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide
PubChem CID: 4735
Pentamidine is a diether consisting of pentane-1,5-diol in which both hydroxyl hydrogens have been replaced by 4-amidinophenyl groups. A trypanocidal drug that is used for treatment of cutaneous leishmaniasis and Chagas disease. It has a role as a calmodulin antagonist, a S100 calcium-binding protein B inhibitor, a xenobiotic, an antifungal agent, a trypanocidal drug, a NMDA receptor antagonist, a chemokine receptor 5 antagonist, an anti-inflammatory agent and an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a carboxamidine, an aromatic ether and a diether. It is a conjugate base of a pentamidinium(2+).
2D Structure
Properties
C19H24N4O2
Molecular Formula
340.40
Molecular Weight
g/mol
340.1899
Exact Mass
Da
2.6
XLogP
Drug-like (Lipinski: < 5)
118
TPSA
Good oral absorption (< 140 A²)
4
H-Bond Donors
4
H-Bond Acceptors
376
Complexity
SMILES
Canonical SMILES
SMILES: C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)NIsomeric SMILES
SMILES: C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)NSynonyms(20)
pentamidine100-33-4Pentamidina4,4'-(Pentamethylenedioxy)dibenzamidinePentamidinPentamidinum4,4'-Diamidinodiphenoxypentanep,p'-(Pentamethylenedioxy)dibenzamidinePentam 300 (as isethionate)Nebupent (as isethionate)Pentacarinat (as isethionate)1,5-bis(4-amidinophenoxy)pentaneBenzenecarboximidamide, 4,4'-[1,5-pentanediylbis(oxy)]bis-MP-601205NSC-9921
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Pentamidine
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