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Exatecan mesylate dihydrate

CAT: 0013-GTR19231036-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19231036-01Size:50 mg
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Description
Exatecan mesylate dihydrate (DX-8951) is a topoisomerase I inhibitor with a reported IC50 of 2.2 μM. It is applied in cancer research for investigating antitumor mechanisms and has demonstrated activity in both in vitro cytotoxicity assays and in vivo xenograft models.
CAS Number
197720-53-9
Field of Research
Molecular Biology, Pharmacology & Drug Discovery
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
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Exatecan Mesylate

Exatecan mesilate hydrate is a pyranoindolizinoquinoline.

CAS Number197720-53-9
PubChem CID151114
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 FormulaC25H30FN3O9S
Molecular Weight567.6
Topological Polar Surface Area171
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count1
Heavy Atom Count39
Formal Charge0
Complexity1040
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
2D structure of Exatecan Mesylate
CAS: 197720-53-9
CID: 151114
Formula: C25H30FN3O9S
MW: 567.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight567.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count1
Exact Mass567.16867888
Monoisotopic Mass567.16867888
Topological Polar Surface Area171 Ų
Heavy Atom Count39
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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