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Exatecan intermediate 9

CAT: 0804-HY-43565-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-43565-01Size:5 mg
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Description
Exatecan intermediate 9 is an intermediate for the synthesis of Exatecan. Exatecan (DX-8951) is a common toxin component in ADC preparation (ADC Cytotoxin) and an inhibitor of DNA topoisomerase I (IC50=2.2 μM).
CAS Number
2290562-59-1
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
ADC Payload; Topoisomerase
Type
Reference compound
Related Pathways
Antibody-drug Conjugate/ADC Related; Cell Cycle/DNA Damage
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/exatecan-intermediate-9.html
Purity
99.80
Solubility
10 mM in DMSO
Smiles
O=C(OC1)[C@](O)(CC)C2=C1C(N3C(C4=NC5=CC(F)=C(C)C6=C5C(C(NC(C)=O)CC6)=C4C3)=C2)=O
Molecular Formula
C26H24FN3O5
Molecular Weight
477.48
Precautions
H302, H315, H319, H335
References & Citations
[1]Mitsui I, et al. A new water-soluble camptothecin derivative, DX-8951f, exhibits potent antitumor activity against human tumors in vitro and in vivo. Jpn J Cancer Res. 1995 Aug;86 (8) :776-82.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Camptothecins

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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