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Exatecan Intermediate 5

CAT: 0931-T89654-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T89654-02Size:50 mg
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CAS Number
143655-70-3
Target
ADC Cytotoxin
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
Exatecan Intermediate 5 serves as an intermediate in the synthesis of Exatecan (DX-8951), a DNA topoisomerase I (topoisomerase I) inhibitor with an IC50 of 2.2 μM (0.975 μg/mL), utilized in cancer research. This intermediate is also employed in the production of Antibody-Drug Conjugates (ADCs) .
Smiles
O=C(NC1=CC(F)=C(C2=C1C(=O)C(NC(=O)C)CC2)C)C
Molecular Formula
C15H17FN2O3
Molecular Weight
292.31
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N,N'-(3-Fluoro-4-methyl-8-oxo-5,6,7,8-tetrahydronaphthalene-1,7-diyl)diacetamide
CAS Number143655-70-3
PubChem CID22080992
IUPAC NameN-(8-acetamido-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetamide
Molecular FormulaC15H17FN2O3
Molecular Weight292.30
XLogP1.7
Topological Polar Surface Area75.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity454
SMILES
CC1=C(C=C(C2=C1CCC(C2=O)NC(=O)C)NC(=O)C)F
InChI
InChI=1S/C15H17FN2O3/c1-7-10-4-5-12(17-8(2)19)15(21)14(10)13(6-11(7)16)18-9(3)20/h6,12H,4-5H2,1-3H3,(H,17,19)(H,18,20)
InChIKey
UNQLSBJKEGXCGH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N,N'-(3-Fluoro-4-methyl-8-oxo-5,6,7,8-tetrahydronaphthalene-1,7-diyl)diacetamide
CAS: 143655-70-3
CID: 22080992
Formula: C15H17FN2O3
MW: 292.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight292.30
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass292.12232057
Monoisotopic Mass292.12232057
Topological Polar Surface Area75.3 Ų
Heavy Atom Count21
Formal Charge0
Complexity454
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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