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Exatecan intermediate 9

CAT: 0931-T89661-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T89661-01Size:10 mg
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CAS Number
2290562-59-1
Target
ADC Cytotoxin
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
Exatecanintermediate 9 is an intermediate used in the synthesis of Exatecan. Exatecan (DX-8951) is a common toxin component in the preparation of Antibody-Drug Conjugates (ADC Cytotoxin) and also acts as an inhibitor of DNA topoisomerase I (topoisomerase I), with an inhibition concentration (IC50) of 2.2 μM.
Smiles
N(C(C)=O)C1C2=C3C(C=4N(C3)C(=O)C5=C(C4)[C@](CC)(O)C(=O)OC5)=NC=6C2=C(CC1)C(C)=C(F)C6
Molecular Formula
C26H24FN3O5
Molecular Weight
477.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Exatecan intermediate 9
CAS Number2290562-59-1
PubChem CID12067229
IUPAC NameN-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]acetamide
Molecular FormulaC26H24FN3O5
Molecular Weight477.5
XLogP0.7
Topological Polar Surface Area109
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count35
Formal Charge0
Complexity1060
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5C(CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)C)O
InChI
InChI=1S/C26H24FN3O5/c1-4-26(34)16-7-20-23-14(9-30(20)24(32)15(16)10-35-25(26)33)22-18(28-12(3)31)6-5-13-11(2)17(27)8-19(29-23)21(13)22/h7-8,18,34H,4-6,9-10H2,1-3H3,(H,28,31)/t18?,26-/m0/s1
InChIKey
SRCUCWPOTBGIQM-IHZSNKTASA-N
Chemical Structure
2D Structure
2D structure of Exatecan intermediate 9
CAS: 2290562-59-1
CID: 12067229
Formula: C26H24FN3O5
MW: 477.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight477.5
XLogP30.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass477.16999904
Monoisotopic Mass477.16999904
Topological Polar Surface Area109 Ų
Heavy Atom Count35
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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