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Anticancer agent 214

CAT: 0931-T88263-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T88263-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2916404-95-8
Target
Topoisomerase
Related Pathways
DNA Damage/DNA Repair
Bioactivity
Anticanceragent 214 (2) is a camptothecin-derived compound with IC50 values of 2.6 nM for MCF-7 cells and 15.7 nM for MDA-MB-231 cells.
Smiles
[C@@H](C)(N)C1=C2C(C=3N(C2)C(=O)C4=C(C3)[C@](CC)(O)C(=O)OC4)=NC=5C1=CC(C)=C(F)C5
Molecular Formula
C23H22FN3O4
Molecular Weight
423.44
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Anticancer agent 214
CAS Number2916404-95-8
PubChem CID171714302
IUPAC Name(19S)-10-[(1S)-1-aminoethyl]-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
Molecular FormulaC23H22FN3O4
Molecular Weight423.4
XLogP0.7
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count31
Formal Charge0
Complexity888
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=C(C=C(C(=C5)C)F)N=C4C3=C2)[C@H](C)N)O
InChI
InChI=1S/C23H22FN3O4/c1-4-23(30)15-6-18-20-13(8-27(18)21(28)14(15)9-31-22(23)29)19(11(3)25)12-5-10(2)16(24)7-17(12)26-20/h5-7,11,30H,4,8-9,25H2,1-3H3/t11-,23-/m0/s1
InChIKey
SUEUHWKTECCXOI-RULNZOCKSA-N
Chemical Structure
2D Structure
2D structure of Anticancer agent 214
CAS: 2916404-95-8
CID: 171714302
Formula: C23H22FN3O4
MW: 423.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight423.4
XLogP30.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass423.15943435
Monoisotopic Mass423.15943435
Topological Polar Surface Area106 Ų
Heavy Atom Count31
Formal Charge0
Complexity888
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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