Eg5 Inhibitor V, trans-24

Base Information

• Chemical Name: Eg5 Inhibitor V, trans-24
• CAS No.: 869304-55-2
• Molecular Formula: C₂₆H₂₁N₃O₃
• Molecular Weight: 423.471
• ChEMBL ID: CHEMBL2347649
• DSSTox Substance ID: DTXSID10468490
• Nikkaji Number: J3.025.081H
• Wikidata: Q82295701
• Mol file: 869304-55-2.mol

Synonyms:Eg5 Inhibitor V, trans-24;869304-55-2;(10R,15S)-13-benzyl-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione;trans-24;DTXSID10468490;AKOS040733068;MS-27436;HY-112915;CS-0068193;(5R,11AS)-2-benzyl-5-(3-hydroxyphenyl)-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indole-1,3(2H)-dione;(5R,11aS)-2-Benzyl-5-(3-hydroxyphenyl)-6H-1,2,3,5,11,11a-hexahydroimidazo[1,5-b]-beta-carboline-1,3-dione

Chemical Property of Eg5 Inhibitor V, trans-24

Chemical Property:

• Melting Point: 148 °C
• Boiling Point: 665.2±65.0 °C(Predicted)
• PKA: 9.61±0.10(Predicted)
• PSA: 76.64000
• Density: 1.47±0.1 g/cm3(Predicted)
• LogP: 4.22780
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 423.15829154
• Heavy Atom Count: 32
• Complexity: 738

Purity/Quality:

97% ^*data from raw suppliers

Eg5InhibitorV,trans-24 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2C(=O)N(C(=O)N2C(C3=C1C4=CC=CC=C4N3)C5=CC(=CC=C5)O)CC6=CC=CC=C6
• Isomeric SMILES: C1[C@H]2C(=O)N(C(=O)N2[C@@H](C3=C1C4=CC=CC=C4N3)C5=CC(=CC=C5)O)CC6=CC=CC=C6
• Uses: Eg5 Inhibitor V, trans-24 is a cell-permeable potent against mitotic kinesin Eg5-ATPase activity.

Technology Process of Eg5 Inhibitor V, trans-24

There total 22 articles about Eg5 Inhibitor V, trans-24 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 98.0%

(5R,11aS)-2-benzyl-5-(3-benzoyloxyphenyl)-6H-1,2,3,5,11,11a-hexahydroimidazo[1,5-b]-β-carboline-1,3-dione (1223077-74-4) → (5R,11aS)-2-benzyl-5-(3-hydroxyphenyl)-6H-1,2,3,5,11,11a-hexahydroimidazo[1,5-b]-β-carboline-1,3-dione (869304-55-2)

Guidance literature:

With potassium carbonate; In methanol; for 2h; Reflux;

DOI:10.1016/j.tetasy.2009.12.029

Reference yield: 94.0%

(1S,3S)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid (869304-05-2) + benzyl isothiocyanate (3173-56-6) → (5S,11aS)-2-benzyl-5-(3-hydroxyphenyl)-6H-1,2,3,5,11,11a-hexahydro-imidazo[1,5-b]-β-carboline-1,3-dione (869304-52-9,869304-55-2)

Guidance literature:

In dimethyl sulfoxide; acetone; Heating;

DOI:10.1016/j.bmc.2005.06.027

Reference yield: 86.0%

(1R,3R)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid (869304-06-3) + benzyl isothiocyanate (3173-56-6) → (5R,11aR)-2-benzyl-5-(3-hydroxyphenyl)-6H-1,2,3,5,11,11a-hexahydro-imidazo[1,5-b]-β-carboline-1,3-dione (869304-54-1,869304-55-2)

Guidance literature:

In dimethyl sulfoxide; acetone; Heating;

DOI:10.1016/j.bmc.2005.06.027

upstream raw materials:

(1R,3R)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid

benzyl isothiocyanate

meta-hydroxybenzaldehyde

D-tryptophan