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Exatecan-methylacetamide-OH

CAT: 0804-HY-156849-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-156849-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Exatecan-methylacetamide-OH (compound 6) is a Exatecan derivative with anticancer effects. Exatecan-methylacetamide-OH is an ADC cytotoxin that can be used to synthesize Antibody-Drug Conjugates (ADCs) (CN112125915A; compound 6) [1].
CAS Number
2594423-51-3
UNSPSC
12352203
Target
ADC Payload; Topoisomerase
Type
ADC Related
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-methylacetamide-oh.html
Purity
97.30
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
OCC(N([C@@H]1C2=C3C(C(N4C3)=CC([C@](O)(C(OC5)=O)CC)=C5C4=O)=NC6=CC(F)=C(C)C(CC1)=C62)C)=O
Molecular Formula
C27H26FN3O6
Molecular Weight
507.51
References & Citations
[1]Yi Zhu, et al. Camptothecin derivative and conjugate thereof. CN112125915A.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture)
Scientific Category
ADC Related
Clinical Information
No Development Reported
Isoform
Camptothecins

Chemical Information

Exatecan-methylacetamide-OH
CAS Number2594423-51-3
PubChem CID166510552
IUPAC NameN-[(10S,23S)-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]-2-hydroxy-N-methylacetamide
Molecular FormulaC27H26FN3O6
Molecular Weight507.5
XLogP0.2
Topological Polar Surface Area120
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count37
Formal Charge0
Complexity1110
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N(C)C(=O)CO)O
InChI
InChI=1S/C27H26FN3O6/c1-4-27(36)16-7-20-24-14(9-31(20)25(34)15(16)11-37-26(27)35)23-19(30(3)21(33)10-32)6-5-13-12(2)17(28)8-18(29-24)22(13)23/h7-8,19,32,36H,4-6,9-11H2,1-3H3/t19-,27-/m0/s1
InChIKey
CPTRGGHYNGTFRJ-PPHZAIPVSA-N
Chemical Structure
2D Structure
2D structure of Exatecan-methylacetamide-OH
CAS: 2594423-51-3
CID: 166510552
Formula: C27H26FN3O6
MW: 507.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight507.5
XLogP30.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass507.18056372
Monoisotopic Mass507.18056372
Topological Polar Surface Area120 Ų
Heavy Atom Count37
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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