ChemSpider 2D Image | AT-406 | C32H43N5O4

AT-406

  • Molecular FormulaC32H43N5O4
  • Average mass561.715 Da
  • Monoisotopic mass561.331482 Da
  • ChemSpider ID28424114
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(5S,8S,10aR)-N-(Diphenylmethyl)-5-[(N-methyl-L-alanyl)amino]-3-(3-methylbutanoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-8-carboxamid [German] [ACD/IUPAC Name]
(5S,8S,10aR)-N-(Diphenylmethyl)-5-[(N-methyl-L-alanyl)amino]-3-(3-methylbutanoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide [ACD/IUPAC Name]
(5S,8S,10aR)-N-(Diphénylméthyl)-5-[(N-méthyl-L-alanyl)amino]-3-(3-méthylbutanoyl)-6-oxodécahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide [French] [ACD/IUPAC Name]
1071992-81-8 [RN]
1071992-99-8 [RN]
AT-406
N65WC8PXDD
Pyrrolo[1,2-a][1,5]diazocine-8-carboxamide, N-(diphenylmethyl)decahydro-5-[[(2S)-2-(methylamino)-1-oxopropyl]amino]-3-(3-methyl-1-oxobutyl)-6-oxo-, (5S,8S,10aR)- [ACD/Index Name]
(5S,8S,10aR)-
(5S,8S,10aR)-N-(Diphenylmethyl)decahydro-5-[[(2S)-2-(methylamino)-1-oxopropyl]amino]-3-(3-methyl-1-oxobutyl)-6-oxopyrrolo[1,2-a][1,5 ]diazocine-8-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1985
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1985
      no pictogram Axon Medchem 1985
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1985
      Warning Axon Medchem 1985
    • Bio Activity:

      Apoptosis MedChem Express HY-15454
      Apoptosis; MedChem Express HY-15454
      AT-406(SM-406) is a potent and orally bioavailable Smac mimetic and an antagonist of the inhibitor of apoptosis proteins (IAPs), AT-406 binds to XIAP, cIAP1, and cIAP2 proteins with K(i) of 66.4, 1.9, and 5.1 nM, respectively. MedChem Express HY-15454
      AT-406(SM-406) is a potent and orally bioavailable Smac mimetic and an antagonist of the inhibitor of apoptosis proteins (IAPs), AT-406 binds to XIAP, cIAP1, and cIAP2 proteins with K(i) of 66.4, 1.9, and 5.1 nM, respectively. ;IC50 Value: 66.4 nM (Ki,XIAP); 1.9 nM (Ki, cIAP1); 5.1 nM (Ki, cIAP2) [1];Target: IAPs;In vitro: SM-406 binds to XIAP, cIAP1, and cIAP2 proteins with K(i) of 66.4, 1.9, and 5.1 nM, respectively. Compound 2 effectively antagonizes XIAP BIR3 protein in a cell-free functional assay, induces rapid degradation of cellular cIAP1 protein, and inhibits cancer cell growth in various human cancer cell lines [1]. AT-406 has significant single agent activity in 60% of human ovarian cancer cell lines examined in vitro and inhibits ovarian cancer progression in vivo and that 3 out of 5 carboplatin-resistant cell lines are sensitive to AT-406, highlighting the therapeutic potential of AT-406 for patients with inherent or acquired platinum resistance [2].;In vivo: SM-406 h MedChem Express HY-15454
      IAP MedChem Express HY-15454

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 840.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 122.1±3.0 kJ/mol
Flash Point: 462.1±34.3 °C
Index of Refraction: 1.603
Molar Refractivity: 159.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.59
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 8.68
ACD/KOC (pH 7.4): 121.11
Polar Surface Area: 111 Å2
Polarizability: 63.0±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 463.3±5.0 cm3

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