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Daun02

CAT: 0804-HY-13061-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-13061-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Daun02 is a proagent of the topoisomerase inhibitor Daunorubicin.
CAS Number
290304-24-4
UNSPSC
12352203
Target
ADC Payload; Topoisomerase
Type
ADC Related
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/daun02.html
Concentration
10mM
Purity
98.72
Solubility
DMSO : ≥ 100 mg/mL
Smiles
O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)OC2=CC=C(C=C2[N+]([O-])=O)COC(N[C@@H]3[C@@H]([C@@H](O[C@H](C3)O[C@H]4C[C@](C(C)=O)(CC5=C(C(C(C6=C7C(OC)=CC=C6)=O)=C(C(O)=C54)C7=O)O)O)C)O)=O)CO
Molecular Formula
C41H44N2O20
Molecular Weight
884.79
References & Citations
[1]Koya E, et al. Targeted disruption of cocaine-activated nucleus accumbens neurons prevents context-specific sensitization. Nat Neurosci. 2009 Aug;12 (8) :1069-73.|[2]Lehmann M, et al. Activity of topoisomerase inhibitors daunorubicin, idarubicin, and aclarubicin in the Drosophila Somatic Mutation and Recombination Test. Environ Mol Mutagen. 2004;43 (4) :250-7.|[3]Farquhar D, et al. Suicide gene therapy using E. coli beta-galactosidase.Cancer Chemother Pharmacol. Cancer Chemother Pharmacol. 2002 Jul;50 (1) :65-70.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
ADC Related
Clinical Information
No Development Reported
Isoform
Daunorubicins/Doxorubicins; Topoisomerase

Chemical Information

[3-Nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate
CAS Number290304-24-4
PubChem CID74891316
IUPAC Name[3-nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate
Molecular FormulaC41H44N2O20
Molecular Weight884.8
XLogP1.7
Topological Polar Surface Area343
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count20
Rotatable Bond Count11
Heavy Atom Count63
Formal Charge0
Complexity1700
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NC(=O)OCC6=CC(=C(C=C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)[N+](=O)[O-])O
InChI
InChI=1S/C41H44N2O20/c1-15-31(46)20(42-40(54)59-14-17-7-8-22(21(9-17)43(56)57)62-39-38(53)37(52)34(49)25(13-44)63-39)10-26(60-15)61-24-12-41(55,16(2)45)11-19-28(24)36(51)30-29(33(19)48)32(47)18-5-4-6-23(58-3)27(18)35(30)50/h4-9,15,20,24-26,31,34,37-39,44,46,48-49,51-53,55H,10-14H2,1-3H3,(H,42,54)/t15-,20-,24-,25+,26-,31+,34-,37-,38+,39+,41-/m0/s1
InChIKey
BOIXMGNMIWJAEW-LCTCPDETSA-N
Chemical Structure
2D Structure
2D structure of [3-Nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate
CAS: 290304-24-4
CID: 74891316
Formula: C41H44N2O20
MW: 884.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight884.8
XLogP31.7
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count20
Rotatable Bond Count11
Exact Mass884.24874180
Monoisotopic Mass884.24874180
Topological Polar Surface Area343 Ų
Heavy Atom Count63
Formal Charge0
Complexity1700
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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A21818-5Daun02 5mg
A21818-2Daun02 2mg

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