Pentamidine mesylateProduct ingredient for Pentamidine

Name
Pentamidine mesylate
Drug Entry
Pentamidine

Antiprotozoal agent effective in trypanosomiasis, leishmaniasis, and some fungal infections; used in treatment of pneumocystis pneumonia in HIV-infected patients. It may cause diabetes mellitus, central nervous system damage, and other toxic effects.

Accession Number
DBSALT002232
Structure
Synonyms
Not Available
UNII
863QBB4D0A
CAS Number
6823-79-6
Weight
Average: 532.63
Monoisotopic: 532.166156354
Chemical Formula
C21H32N4O8S2
InChI Key
WRXSODAXJSKMAW-UHFFFAOYSA-N
InChI
InChI=1S/C19H24N4O2.2CH4O3S/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;2*1-5(2,3)4/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);2*1H3,(H,2,3,4)
IUPAC Name
4-{[5-(4-carbamimidoylphenoxy)pentyl]oxy}benzene-1-carboximidamide; bis(methanesulfonic acid)
SMILES
CS(O)(=O)=O.CS(O)(=O)=O.NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
ChemSpider
65167
Predicted Properties
PropertyValueSource
Water Solubility0.0236 mg/mLALOGPS
logP1.32ALOGPS
logP2.32ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)12.13ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area118.2 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity120.53 m3·mol-1ChemAxon
Polarizability38.95 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon