9,12-Epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, 2,3,9,10,11,12-hexahydro-10-methoxy-2,9-dimethyl-1-oxo-, methyl ester, (9S,10R,12R)-

Base Information

• Chemical Name: 9,12-Epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, 2,3,9,10,11,12-hexahydro-10-methoxy-2,9-dimethyl-1-oxo-, methyl ester, (9S,10R,12R)-
• CAS No.: 126643-37-6
• Molecular Formula: C29H25 N3 O5
• Molecular Weight: 495.5259
• Hs Code.: 29349990
• European Community (EC) Number: 603-150-0
• UNII: WY40BAB02W
• DSSTox Substance ID: DTXSID40925642
• Wikidata: Q27887351
• Pharos Ligand ID: 81ASBNCL3RGB
• Mol file: 126643-37-6.mol

Synonyms:9-methoxy-9-methoxycarbonyl-8-methyl-2,3,9,10-tetrahydro-8,11-epxoy-1H,8H,11H-2,7b-11a-triazadibenzo(a,g)cycloocta(cde)-trinden-1-one;KT 5823;KT-5823;KT5823

Chemical Property of 9,12-Epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, 2,3,9,10,11,12-hexahydro-10-methoxy-2,9-dimethyl-1-oxo-, methyl ester, (9S,10R,12R)-

Chemical Property:

• Vapor Pressure: 9.67E-16mmHg at 25°C
• Boiling Point: 629.2°Cat760mmHg
• PKA: -1.01±0.60(Predicted)
• Flash Point: 334.3°C
• PSA: 74.93000
• Density: 1.52g/cm³
• LogP: 4.58930
• Storage Temp.: 2-8°C
• Solubility.: ethyl acetate: 5?mg/mL
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 495.17942091
• Heavy Atom Count: 37
• Complexity: 1020

Purity/Quality:

98%,99%, ^*data from raw suppliers

KT 5823 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CN(C6=O)C)(C(=O)OC)OC
• Isomeric SMILES: C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CN(C6=O)C)(C(=O)OC)OC
• Description: KT5823 (126643-37-6) is a selective protein kinase G inhibitor (K>i =0.23, 4 and >10 μM for PKG, PKC and PKA respectively.1?Arrests human skin fibroblast cell cycle after the G0/G1 boundary.2 KT5823 abolishes the cGMP-induced relaxation in smooth muscle cells (IC50=60 nM).3?Cell permeable.
• Uses: KT 5823 is a protein kinase inhibitor shown to increase TSH-induced NIS expression, and thus iodide uptake, in thyroid cells. KT 5823 has been used as cyclic guanosine monophosphate (cGMP)-dependent protein kinase (PKG) inhibitor in cortical cultures, cortical neurons and in mouse brain capillary endothelial cells.