General
Preferred name
TRODUSQUEMINE
Synonyms
Aminosterol-1436 ()
MSI-1436 ()
MSI-1436 lactate ()
Trodusquemine lactate ()
Aminosterol-1436 lactate ()
Trodusquemina ()
P&D ID
PD076581
CAS
186139-09-3
1309370-86-2
Tags
available
drug candidate
natural product
Drug indication
Breast cancer
Obesity
Drug Status
investigational
Max Phase
2.0
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
INDICATION Investigated for use/treatment in obesity and diabetes mellitus type 2.
MOA Trodusquemine is a spermine metabolite of cholesterol which possibly acts on the paraventricular nucleus in the hypothalamus. Trodusquemine suppresses feeding, prevents reduction in energy expenditure, causes hormonal changes, and induces patterns of neuropeptide expression normally associated with weight loss. Trosdusquemine enhances insulin sensitivity through inhibition of protein tyrosine phostphatase 1B centrally and peripherally (PTP-1B), dopamine and norepinephrine reuptake, an ion transport modulator and a downregulator of Agouti-related peptide (AgRP) and neuropeptide Y (NPY) expression.
DESCRIPTION Trodusquemine is a naturally-occurring compound that acts as an allosteric (noncompetitive) inhibitor of protein tyrosine phosphatase 1B (PTPN1) . PTPN1 inhibitors are being evaluated for potential anti-type 2 diabetes effects. (GtoPdb)
DESCRIPTION MSI-1436 lactate is a selective, non-competitive inhibitor of the enzyme protein-tyrosine phosphatase 1B (PTP1B), with an IC50 of 1 ¦ÌM, 200-fold preference over TCPTP (IC50 of 224 ¦ÌM).
Compound Sets
8
ChEMBL Drugs
CHEMBL508583
Drug Repurposing Hub
DrugBank
DB06333
DrugMAP
DMQ7UN6
Guide to Pharmacology
9733
LSP-MoA library (Laboratory of Systems Pharmacology)
CHEMBL508583
MedChem Express Bioactive Compound Library
HY-12219A
ReFrame library
External IDs
25
Properties
(calculated by RDKit )
Molecular Weight
684.52
Hydrogen Bond Acceptors
8
Hydrogen Bond Donors
6
Rotatable Bonds
20
Ring Count
4
Aromatic Ring Count
0
cLogP
5.53
TPSA
145.94
Fraction CSP3
1.0
Chiral centers
11.0
Largest ring
6.0
QED
0.07
QED
0.07
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Target
phosphatase
Pathway
Metabolic Enzyme/Protease
MOA
Tyrosine Phosphatase inhibitor
Source data