Trodusquemine hydrochlorideProduct ingredient for Trodusquemine

Name
Trodusquemine hydrochloride
Drug Entry
Trodusquemine

Trodusquemine, a spermine metabolite of cholesterol, is a naturally occurring aminosterol that inhibits protein tyrosine phosphatase 1B. It has demonstrated the ability to stimulate regeneration of heart and multiple other tissues in animal models 2.

Accession Number
DBSALT002006
Structure
Synonyms
Trodusquemine HCl
UNII
7VON0S1S42
CAS Number
Not Available
Weight
Average: 794.44
Monoisotopic: 792.4523758
Chemical Formula
C37H75Cl3N4O5S
InChI Key
DJYRGAKPWPDNTA-YPRMBGODSA-N
InChI
InChI=1S/C37H72N4O5S.3ClH/c1-26(2)34(46-47(43,44)45)13-10-27(3)30-11-12-31-35-32(15-17-37(30,31)5)36(4)16-14-29(24-28(36)25-33(35)42)41-23-9-22-40-20-7-6-19-39-21-8-18-38;;;/h26-35,39-42H,6-25,38H2,1-5H3,(H,43,44,45);3*1H/t27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-;;;/m1.../s1
IUPAC Name
{[(3R,6R)-6-[(1R,3aS,3bR,4R,5aR,7S,9aS,9bS,11aR)-7-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]amino}-4-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl]oxy}sulfonic acid trihydrochloride
SMILES
Cl.Cl.Cl.[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)NCCCNCCCCNCCCN)[C@H](C)CC[C@@H](OS(O)(=O)=O)C(C)C
ChemSpider
32698376
Predicted Properties
PropertyValueSource
Water Solubility0.000255 mg/mLALOGPS
logP2.59ALOGPS
logP2.93ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)-1.3ChemAxon
pKa (Strongest Basic)10.97ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area145.94 Å2ChemAxon
Rotatable Bond Count20ChemAxon
Refractivity192.01 m3·mol-1ChemAxon
Polarizability85.17 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon