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[ CAS No. 133053-19-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 133053-19-7
Chemical Structure| 133053-19-7
Structure of 133053-19-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 133053-19-7 ]

CAS No. :133053-19-7 MDL No. :MFCD04040031
Formula : C26H26N4O3 Boiling Point : -
Linear Structure Formula :- InChI Key :LLJJDLHGZUOMQP-UHFFFAOYSA-N
M.W : 442.51 Pubchem ID :3499
Synonyms :
Gö 6983;Goe 6983;Go6983 Go-6983
Chemical Name :3-(1-(3-(Dimethylamino)propyl)-5-methoxy-1H-indol-3-yl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione

Calculated chemistry of [ 133053-19-7 ]

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.23
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 133.66
TPSA : 79.36 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.92
Log Po/w (XLOGP3) : 3.08
Log Po/w (WLOGP) : 3.27
Log Po/w (MLOGP) : 2.08
Log Po/w (SILICOS-IT) : 4.24
Consensus Log Po/w : 3.12

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.47
Solubility : 0.0151 mg/ml ; 0.0000342 mol/l
Class : Moderately soluble
Log S (Ali) : -4.41
Solubility : 0.0171 mg/ml ; 0.0000386 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.11
Solubility : 0.00000347 mg/ml ; 0.0000000079 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.57

Safety of [ 133053-19-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 133053-19-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 133053-19-7 ]

[ 133053-19-7 ] Synthesis Path-Downstream   1~5

YieldReaction ConditionsOperation in experiment
Other more preferred compounds are those selected from the list consisting of: ... 2-(1H-indol-3-yl)-3-[1-(3-(1-piperidino)propyl)-1H-indol-3-yl]maleinimide, 2-(1H-indol-3-yl)-3-[1-(3-(4-morpholino)propyl)-1H-indol-3-yl]maleinimide, 2-[1-(3-diethylaminopropyl)-1H-indol-3-yl]-3-(1H-indol-3-yl)maleinimide, 2-(5-methoxy-1H-indol-3-yl)-3-[1-(3-dimethylaminopropyl)-1H-indol-3-yl]maleinimide, 2-(1H-indol-3-yl)-3-[5-methoxy-1-(3-dimethylaminopropyl)-1H-indol-3-yl]maleinimide, 2-(5-methoxy-1H-indol-3-yl)-3-[1-(3-(4-morpholino)propyl)-1H-indol-3-yl]maleinimide, 2-(1H-indol-3-yl)-3-[5-methoxy-1-(3-(4-morpholino)propyl)-1H-indol-3-yl]maleinimide, 2-(5-fluoro-1H-indol-3-yl)-3-[1-(3-dimethylaminopropyl)-1H-indol-3-yl]maleinimide, ...
  • 2
  • [ 1064777-83-8 ]
  • [ CAS Unavailable ]
  • [ 133053-19-7 ]
YieldReaction ConditionsOperation in experiment
88% In N,N-dimethyl-formamide at 80℃; for 13h; Heating / reflux; 2 Said compound (6) (80 mg, 0.168 mmol) and 2M dimethylamine (2.0 ml) were dissolved in DMF (4 ml), and warmed to reflux at 80 °C for 13 hours. The reacting mixture was diluted with water (10 ml), and extracted three times with ethyl acetate (30 ml), followed by removing ethyl acetate, and washed three times with hexane. Then, the desired compound (7) as red solid was obtained by recrystallization using ethyl acetate (3 ml), hexane (5 ml) and methanol (1 ml), in ayield of 88% (65 mg, 0.147 mmol).MS (ESI+); 433 [M+H]+MP; 208°C ~210°C1H NMR(400 MHz); DMSO-J6: δ = 11.61(1H, s), 1O.84(1H, s), 7.8O(1H, s), 7.67(1H, s), 7.35(1H, d, J=8.0 Hz), 7.3O(1H, d, J=8.8 Hz), 6.97(1H, t, J=7.2 Hz), 6.84(1H, d, J=4.0 Hz), 6.61(1H, t, J=7.6 Hz), 6.57-6.54(1H, m), 6.11(1H, s), 4.21(2H, t, J=6.4 Hz), 2.30(3H, s), 2.09(6H, s), 1.86-1.81(2H, m)IR: 3301, 1753, 1708, 1663, 1622, 1532, 1487, 1454, 1434, 1393, 1336, 1091 cm"1
  • 3
  • [ 879-37-8 ]
  • GO 6983 [ No CAS ]
  • 4
  • [ 1064777-55-4 ]
  • [ 133053-19-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / N,N-dimethyl-formamide / 6.22 h / 0 - 20 °C 2: N,N-dimethyl-formamide / 13 h / 80 °C / Heating / reflux
  • 5
  • [ 1064777-81-6 ]
  • [ 133053-19-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: potassium <i>tert</i>-butylate / tetrahydrofuran / 12.17 h / 0 - 20 °C 1.2: 1 h 2.1: triethylamine / N,N-dimethyl-formamide / 6.22 h / 0 - 20 °C 3.1: N,N-dimethyl-formamide / 13 h / 80 °C / Heating / reflux
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