ChemSpider 2D Image | trodusquemine | C37H72N4O5S

trodusquemine

  • Molecular FormulaC37H72N4O5S
  • Average mass685.056 Da
  • Monoisotopic mass684.522339 Da
  • ChemSpider ID8093615

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3β,5α,7α,24R)-3-{[3-({4-[(3-Aminopropyl)amino]butyl}amino)propyl]amino}-7-hydroxycholestan-24-yl hydrogen sulfate [ACD/IUPAC Name]
(3β,5α,7α,24R)-3-{[3-({4-[(3-Aminopropyl)amino]butyl}amino)propyl]amino}-7-hydroxycholestan-24-ylhydrogensulfat [German] [ACD/IUPAC Name]
186139-09-3 [RN]
Cholestane-7,24-diol, 3-[[3-[[4-[(3-aminopropyl)amino]butyl]amino]propyl]amino]-, 24-(hydrogen sulfate), (3β,5α,7α,24R)- [ACD/Index Name]
Hydrogénosulfate de (3β,5α,7α,24R)-3-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]amino}-7-hydroxycholestan-24-yle [French] [ACD/IUPAC Name]
KKC12PIF16
MSI-1436
trodusquemine [USAN]
186139-09-3 (free base)
3β-(N-[3-[4-(3-aminopropylamino)butylamino]propylamino])-7α,24R-dihydroxy-5α-cholestane 24-sulfate
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8284 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      MSI-1436 is a selective, non-competitive inhibitor of the enzyme protein tyrosine phosphatase 1B (PTB-1B), with 200-fold selective for PTP-1B (IC50=1 ?M) relative to TC-PTP (IC50=224 ?M).; IC50 value: 1 ?M; Target: PTP-1B; MSI-1436 is a first-in-class allosteric PTP-1B inhibitor for the treatment of type 2 diabetes and obesity, which is a well-recognized target for a range of therapy areas. MedChem Express HY-12219
      Others MedChem Express HY-12219

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.548
Molar Refractivity: 193.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 6.24
ACD/LogD (pH 5.5): -1.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 76.6±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 608.5±5.0 cm3

Click to predict properties on the Chemicalize site


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