Exatecan

Base Information

• Chemical Name: Exatecan
• CAS No.: 171335-80-1
• Molecular Formula: C24H22FN3O4
• Molecular Weight: 435.455
• UNII: OC71PP0F89
• DSSTox Substance ID: DTXSID60169061
• Nikkaji Number: J678.959E
• Wikipedia: Exatecan
• Wikidata: Q5419343
• NCI Thesaurus Code: C66720
• Metabolomics Workbench ID: 153219
• ChEMBL ID: CHEMBL1614650
• Mol file: 171335-80-1.mol

Synonyms:(1S,9S)-1-amino-9-ethyl-5-fluoro-2,3-dihydro-9-hydroxy-4-methyl-1H,12H-benzo(de)pyrano(3',4'-6,7)indolizino(1,2-b)quinoline-10,13(9H,15H)dione methanesulfonate;DX 8951;DX 8951f;DX-8951;DX-8951a;DX-8951f;exatecan;exatecan mesilate hydrate;exatecan mesylate;exatecan methanesulfonate dihydrate

Chemical Property of Exatecan

Chemical Property:

• Vapor Pressure: 2.47E-28mmHg at 25°C
• Refractive Index: 1.734
• Boiling Point: 818.4 °C at 760 mmHg
• PKA: 11.19±0.40(Predicted)
• Flash Point: 448.7 °C
• PSA: 107.44000
• Density: 1.53 g/cm³
• LogP: 3.17340
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 435.15943435
• Heavy Atom Count: 32
• Complexity: 950

Purity/Quality:

98% ^*data from raw suppliers

Exatecan ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1(C2=C(COC1=O)C(=O)N3CC4=C5C(CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N)O
• Isomeric SMILES: CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N)O
• Recent ClinicalTrials: DX-8951f in Treating Previously Untreated Patients With Stage IIIB or Stage IV Non-small Cell Lung Cancer
• Description: Exatecan is a hexacyclic chemical compound analogous to camptothecin and used as a payload in ADC research. Exatecan mesylate is used as an inhibitor of DNA topoisomerase I, which plays a key role in DNA replication, transcription, and recombination.