ChemSpider 2D Image | SJG 136 | C31H32N4O6

SJG 136

  • Molecular FormulaC31H32N4O6
  • Average mass556.609 Da
  • Monoisotopic mass556.232178 Da
  • ChemSpider ID348408

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(11aS,11a'S)-8,8'-[1,3-Propandiylbis(oxy)]bis(7-methoxy-2-methylen-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-on) [German] [ACD/IUPAC Name]
(11aS,11a'S)-8,8'-[1,3-Propanediylbis(oxy)]bis(7-methoxy-2-methylene-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one) [ACD/IUPAC Name]
(11aS,11a'S)-8,8'-[1,3-Propanediylbis(oxy)]bis(7-méthoxy-2-méthylène-1,2,3,11a-tétrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazépin-5-one) [French] [ACD/IUPAC Name]
232931-57-6 [RN]
5H-Pyrrolo[2,1-c][1,4]benzodiazepin-5-one, 8,8'-[1,3-propanediylbis(oxy)]bis[1,2,3,11a-tetrahydro-7-methoxy-2-methylene-, (11aS,11'aS)- [ACD/Index Name]
KT0ZQ64X1A
SJG 136
SJG-136
(11aS,11a'S)-8,8'-(propane-1,3-diylbis(oxy))bis(7-methoxy-2-methylene-1,2,3,11a-tetrahydro-5H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5-one)
(11aS,11a'S)-8,8'-[propane-1,3-diylbis(oxy)]bis(7-methoxy-2-methylidene-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_033825 [DBID]
NSC694501 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-14573
      Cell Cycle/DNA Damage; MedChem Express HY-14573
      DNA alkylator/crosslinker MedChem Express HY-14573
      SJG-136 is a novel rationally designed DNA minor groove interstrand cross-linking agent with potent and broad spectrum antitumor activity. MedChem Express
      SJG-136 is a novel rationally designed DNA minor groove interstrand cross-linking agent with potent and broad spectrum antitumor activity.; IC50 value: 0.83 nM (TGI); Target: DNA cross-linking; in vitro: The dimeric pyrrolobenzodiazepine SJG-136 has potent in vitro antiproliferative activity associated with binding in the minor groove of DNA and formation of covalent interstrand DNA cross-links. MedChem Express HY-14573
      SJG-136 is a novel rationally designed DNA minor groove interstrand cross-linking agent with potent and broad spectrum antitumor activity.;IC50 value: 0.83 nM (TGI);Target: DNA cross-linking;In vitro: The dimeric pyrrolobenzodiazepine SJG-136 has potent in vitro antiproliferative activity associated with binding in the minor groove of DNA and formation of covalent interstrand DNA cross-links. [1] Sensitive cell lines exhibit total growth inhibition and 50% lethality after treatment with as little as 0.83 and 7.1 nmol/L SJG-136, respectively. Cell lines sensitive to SJG-136 exhibited an LC50 with as little as 7.1 nM and total growth inhibition (TGI) with as little as 0.83 nM.[2] SJG-136 selectively cross-links guanine residues located on opposite strands of DNA, and exhibits potent in vitro cytotoxicity. SJG-136 is active over a wide dosage range in athymic mouse xenografts. [3];In vivo: SJG-136 half-life, clearance and volume of distribution values were 9 min, 190 ml/min/m2, and 1 MedChem Express HY-14573

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

Density: 1.4±0.1 g/cm3
Boiling Point: 805.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 117.1±3.0 kJ/mol
Flash Point: 441.0±34.3 °C
Index of Refraction: 1.661
Molar Refractivity: 150.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.24
ACD/KOC (pH 5.5): 515.35
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.41
ACD/KOC (pH 7.4): 517.39
Polar Surface Area: 102 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 407.7±7.0 cm3

Click to predict properties on the Chemicalize site


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