Exatecan mesylate dihydrate

CAT: 0931-T78630-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0931-T78630-01Size:5 mg

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CAS Number

197720-53-9

Target

ADC Cytotoxin, Topoisomerase

Related Pathways

DNA Damage/DNA Repair, Antibody-drug Conjugate/ADC Related

Bioactivity

Exatecan mesylate dihydrate (DX-8951), a DNA topoisomerase I inhibitor, exhibits an IC50 of 2.2 μM (0.975 μg/mL) and is utilized in cancer research [1] [2] [3].

Smiles

CS(=O)(O)=O.N[C@@H]1C2=C3C(C(N4C3)=CC([C@](O)(C(OC5)=O)CC)=C5C4=O)=NC6=CC(F)=C(C)C(CC1)=C62.O.O

Molecular Formula

C25H30FN3O9S

Molecular Weight

567.58

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Exatecan Mesylate

Exatecan mesilate hydrate is a pyranoindolizinoquinoline.

CAS Number	197720-53-9
PubChem CID	151114
IUPAC Name	(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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)-heptaene-5,9-dione;methanesulfonic acid;dihydrate
Molecular Formula	C25H30FN3O9S
Molecular Weight	567.6
Topological Polar Surface Area	171
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	1
Heavy Atom Count	39
Formal Charge	0
Complexity	1040

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N)O.CS(=O)(=O)O.O.O

InChI

InChI=1S/C24H22FN3O4.CH4O3S.2H2O/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19;1-5(2,3)4;;/h6-7,16,31H,3-5,8-9,26H2,1-2H3;1H3,(H,2,3,4);2*1H2/t16-,24-;;;/m0.../s1

InChIKey

FXQZOHBMBQTBMJ-MWPGLPCQSA-N

Chemical Structure

2D Structure

CAS: 197720-53-9

CID: 151114

Formula: C25H30FN3O9S

MW: 567.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	567.6
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	1
Exact Mass	567.16867888
Monoisotopic Mass	567.16867888
Topological Polar Surface Area	171 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	1040
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	4
Compound Is Canonicalized	Yes

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Exatecan mesylate dihydrate

Chemical Information

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