ChemSpider 2D Image | BX-795 | C23H26IN7O2S

BX-795

  • Molecular FormulaC23H26IN7O2S
  • Average mass591.468 Da
  • Monoisotopic mass591.091309 Da
  • ChemSpider ID8252685

More details:






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

1-Pyrrolidinecarboxamide, N-[3-[[5-iodo-4-[[3-[(2-thienylcarbonyl)amino]propyl]amino]-2-pyrimidinyl]amino]phenyl]- [ACD/Index Name]
702675-74-9 [RN]
BX-795
N-(3-{[5-Iod-4-({3-[(2-thienylcarbonyl)amino]propyl}amino)-2-pyrimidinyl]amino}phenyl)-1-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
N-(3-{[5-Iodo-4-({3-[(2-thienylcarbonyl)amino]propyl}amino)-2-pyrimidinyl]amino}phenyl)-1-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-(3-{[5-Iodo-4-({3-[(2-thiénylcarbonyl)amino]propyl}amino)-2-pyrimidinyl]amino}phényl)-1-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
N-[3-[[5-Iodo-4-[[3-[(2-thienylcarbonyl)amino]propyl]amino]-2-pyrimidinyl]amino]phenyl]-1-pyrrolidinecarboxamide
[702675-74-9] [RN]
4-Iodoindoline [ACD/IUPAC Name]
BX 795
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      Soluble in DMSO Axon Medchem 1390
      Soluble to 100 mM in 1eq. HCl and to 100 mM in DMSO MedChem Express HY-10514
      Soluble to 100 mM in DMSO and to 100 mM in ethanol Tocris Bioscience 4318
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-41422]
    • Safety:

      20/21/22 Novochemy [NC-41422]
      20/21/36/37/39 Novochemy [NC-41422]
      5 Axon Medchem 1390
      GHS07; GHS09 Novochemy [NC-41422]
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1390
      H332; H403 Novochemy [NC-41422]
      no pictogram Axon Medchem 1390
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1390
      P332+P313; P305+P351+P338 Novochemy [NC-41422]
      Warning Novochemy [NC-41422]
      Warning Axon Medchem 1390
      Xn Novochemy [NC-41422]
    • Target Organs:

      PDK inhibitor;c-Kit inhibitor; CDK inhibitor; PKA inhibitor TargetMol T1830
    • Bio Activity:

      BX795 is a potent and selective dual inhibitor of TBK1/PDK1 with IC50s of 2 nM/6 nM respectively; > 50 fold selectivity over PKA, PKC, c-Kit, GSK3? etc.; IC50 value: 2/6 nM [1]; Target: TBK1/PDK1 MedChem Express HY-10514
      Enzymes Tocris Bioscience 4318
      Inhibitor of 3-phosphoinositide-dependent kinase 1 (PDK1). Inhibits Akt phosphorylation at Thr308 in PC3 cells; also inhibits anchorage-independent growth of PC3 and MDA-MB-468 cells. Exhibits activit y at other kinases, including TANK-binding kinase 1 (TBK1), Aurora B and I?B kinase ? (IKK?). Tocris Bioscience 4318
      Inhibitor of 3-phosphoinositide-dependent kinase 1 (PDK1). Inhibits Akt phosphorylation at Thr308 in PC3 cells; also inhibits anchorage-independent growth of PC3 and MDA-MB-468 cells. Exhibits activity at other kinases, including TANK-binding kinase 1 (TBK1), Aurora B and I?B kinase ? (IKK?). Tocris Bioscience 4318
      Inhibitor of 3-phosphoinositide-dependent kinase 1 (PDPK1). Inhibits Akt phosphorylation at Thr308 in PC3 cells; also inhibits anchorage-independent growth of PC3 and MDA-MB-468 cells. Exhibits activity at other kinases, including TANK-binding kinase 1 (TBK1), Aurora B and I?B kinase ? (IKK?). Tocris Bioscience 4318
      Inhibitor of 3-phosphoinositide-dependent kinase 1 (PDPK1). Inhibits Akt phosphorylation at Thr308 in PC3 cells; also inhibits anchorage-independent growth of PC3 and MDA-MB-468 cells. Exhibits activity at other kinases, including TANK-binding kinase 1 (TBK1), Aurora B and IkappaB kinase epsilon (IKKepsilon). Tocris Bioscience 4318
      Kinases Tocris Bioscience 4318
      PDE1/TBK1;c-kit;CDK2;PKA TargetMol T1830
      PDK1 Tocris Bioscience 4318
      PDK-1 MedChem Express HY-10514
      PDK1 inhibitor Tocris Bioscience 4318
      PDPK1 (PDK1) inhibitor Tocris Bioscience 4318
      Phosphoinositide-dependent Kinase 1 Tocris Bioscience 4318
      PI3K/Akt/mTOR MedChem Express HY-10514
      PI3K/Akt/mTOR Signaling;Tyrosine Kinase/Adaptors; Cell Cycle/Checkpoint TargetMol T1830
      PI3K/Akt/mTOR; MedChem Express HY-10514

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.738
Molar Refractivity: 144.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 140.44
ACD/KOC (pH 5.5): 1109.72
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 183.20
ACD/KOC (pH 7.4): 1447.59
Polar Surface Area: 140 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 80.9±3.0 dyne/cm
Molar Volume: 359.6±3.0 cm3

Click to predict properties on the Chemicalize site






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