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Exatecan-amide-cyclopropanol

CAT: 0804-HY-150401-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-150401-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Exatecan-amide-cyclopropanol (compound 1) is a anticancer agent. Exatecan-amide-cyclopropanol shows anti-proliferation activity against SK-BR-3 and U87 cells, with IC50 values of 0.12 and 0.23 nM, respectively[1].
CAS Number
2414254-34-3
UNSPSC
12352005
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-amide-cyclopropanol.html
Purity
98.57
Solubility
DMSO : 2.73 mg/mL (ultrasonic; warming; heat to 80°C)
Smiles
O=C(C1(CC1)O)N[C@@H]2C3=C4C(C(N5C4)=CC([C@](O)(C(OC6)=O)CC)=C6C5=O)=NC7=CC(F)=C(C)C(CC2)=C73
Molecular Formula
C28H26FN3O6
Molecular Weight
519.52
References & Citations
[1]Xu Jianyan, et al. Ligand-drug conjugate of exatecan analogue, preparation method therefor and application thereof. WO2020063676A1.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Camptothecins

Chemical Information

Exatecan-amide-cyclopropanol
CAS Number2414254-34-3
PubChem CID146505730
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]-1-hydroxycyclopropane-1-carboxamide
Molecular FormulaC28H26FN3O6
Molecular Weight519.5
XLogP0.4
Topological Polar Surface Area129
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count38
Formal Charge0
Complexity1180
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)C7(CC7)O)O
InChI
InChI=1S/C28H26FN3O6/c1-3-28(37)16-8-20-23-14(10-32(20)24(33)15(16)11-38-26(28)35)22-18(31-25(34)27(36)6-7-27)5-4-13-12(2)17(29)9-19(30-23)21(13)22/h8-9,18,36-37H,3-7,10-11H2,1-2H3,(H,31,34)/t18-,28-/m0/s1
InChIKey
YBPWXIPEPLZSMS-JMQGSBJISA-N
Chemical Structure
2D Structure
2D structure of Exatecan-amide-cyclopropanol
CAS: 2414254-34-3
CID: 146505730
Formula: C28H26FN3O6
MW: 519.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight519.5
XLogP30.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass519.18056372
Monoisotopic Mass519.18056372
Topological Polar Surface Area129 Ų
Heavy Atom Count38
Formal Charge0
Complexity1180
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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Alternative Products

CatalogName
BA2353-5Exatecan-amide-cyclopropanol
BA2716-5MC-Gly-Gly-Phe-Gly-amide-cyclopropanol-amide-Exatecan
T77886-01GGFG-amide-glycol-amide-Exatecan
269642-01Cyclopropanol
T87877-01Exatecan-amide-CH2-O-CH2-CH2-OH
sc-3331111- (Aminomethyl) -cyclopropanol
OR32360-011- (Hydroxymethyl) cyclopropanol
T77842-01Mal-PEG8-amide-Val-Ala- (4-NH2) -Exatecan
MBS5819513Mal-PEG8-amide-Val-Ala-(4-NH2)-Exatecan
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