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MCC-Modified Daunorubicinol

CAT: 0804-HY-128959Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-128959Size:1 Each
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Description
MCC-Modified Daunorubicinol is a drug-Linker conjugates for ADC, which is composed of Modified Daunorubicinol (DNA topoisomerase II inhibitor) and MCC (ADC linker) linked[1].
CAS Number
721945-30-8
UNSPSC
12352203
Target
Drug-Linker Conjugates for ADC
Type
ADC Related
Related Pathways
Antibody-drug Conjugate/ADC Related
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/mc-va-modified-pabc.html
Purity
90.04
Solubility
10 mM in DMSO
Smiles
N[C@H]([C@H](O)[C@H](C)O1)C[C@]1([H])O[C@@H]2C3=C(C[C@](/C(CO)=N/NC(C4CCC(CN5C(C=CC5=O)=O)CC4)=O)(O)C2)C(O)=C6C(C(C7=C(OC)C=CC=C7C6=O)=O)=C3O
Molecular Formula
C39H44N4O13
Molecular Weight
776.79
References & Citations
[1]Samantha Congreve, et al. Antibody drug conjugates (ADC) Current status and mapping of ADC:s in clinical programs.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture and light)
Scientific Category
ADC Related
Clinical Information
No Development Reported
Isoform
Daunorubicins/Doxorubicins

Chemical Information

CID 139035099
CAS Number721945-30-8
PubChem CID139035099
IUPAC NameN-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
Molecular FormulaC39H44N4O13
Molecular Weight776.8
XLogP1.7
Topological Polar Surface Area268
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count9
Heavy Atom Count56
Formal Charge0
Complexity1600
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(=N/NC(=O)C6CCC(CC6)CN7C(=O)C=CC7=O)/CO)O)N)O
InChI
InChI=1S/C39H44N4O13/c1-17-33(47)22(40)12-28(55-17)56-24-14-39(53,25(16-44)41-42-38(52)19-8-6-18(7-9-19)15-43-26(45)10-11-27(43)46)13-21-30(24)37(51)32-31(35(21)49)34(48)20-4-3-5-23(54-2)29(20)36(32)50/h3-5,10-11,17-19,22,24,28,33,44,47,49,51,53H,6-9,12-16,40H2,1-2H3,(H,42,52)/b41-25+/t17-,18?,19?,22-,24-,28-,33+,39-/m0/s1
InChIKey
OAXJSGUKYZPSNE-ZJYRFVPISA-N
Chemical Structure
2D Structure
2D structure of CID 139035099
CAS: 721945-30-8
CID: 139035099
Formula: C39H44N4O13
MW: 776.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight776.8
XLogP31.7
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count9
Exact Mass776.29048747
Monoisotopic Mass776.29048747
Topological Polar Surface Area268 Ų
Heavy Atom Count56
Formal Charge0
Complexity1600
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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