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Anticancer agent 217

CAT: 0931-T88298-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T88298-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2916406-04-5
Target
Topoisomerase
Related Pathways
DNA Damage/DNA Repair
Bioactivity
Anticanceragent 217 (35B) is a camptothecin-derived compound with IC50 values of 6.2 nM and 7.1 nM against MCF-7 and MDA-MB-231 cells, respectively.
Smiles
[C@H](C)(N)C1=C2C(C=3N(C2)C(=O)C4=C(C3)[C@](CC)(O)C(=O)OC4)=NC=5C1=CC6=C(C5)OCO6
Molecular Formula
C23H21N3O6
Molecular Weight
435.43
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Anticancer agent 217
CAS Number2916406-04-5
PubChem CID171714305
IUPAC Name(5S)-14-[(1R)-1-aminoethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
Molecular FormulaC23H21N3O6
Molecular Weight435.4
XLogP0.1
Topological Polar Surface Area124
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count32
Formal Charge0
Complexity933
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC6=C(C=C5N=C4C3=C2)OCO6)[C@@H](C)N)O
InChI
InChI=1S/C23H21N3O6/c1-3-23(29)14-5-16-20-12(7-26(16)21(27)13(14)8-30-22(23)28)19(10(2)24)11-4-17-18(32-9-31-17)6-15(11)25-20/h4-6,10,29H,3,7-9,24H2,1-2H3/t10-,23+/m1/s1
InChIKey
UKJRPMXYHVCOGK-WYVULQQZSA-N
Chemical Structure
2D Structure
2D structure of Anticancer agent 217
CAS: 2916406-04-5
CID: 171714305
Formula: C23H21N3O6
MW: 435.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight435.4
XLogP30.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass435.14303540
Monoisotopic Mass435.14303540
Topological Polar Surface Area124 Ų
Heavy Atom Count32
Formal Charge0
Complexity933
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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