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Mal-PEG8-Val-Ala-Exatecan

CAT: 0804-HY-176766Size: 1 EachDry Ice: NoHazardous: No
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Description
Mal-PEG8-Val-Ala-Exatecan (Compound 1033) is a Drug-Linker Conjugates for ADC, which is composed of Exatecan and a linker. Mal-PEG8-Val-Ala-Exatecan can be used for ADC synthesis[1].
CAS Number
3025787-70-3
UNSPSC
12352203
Target
Drug-Linker Conjugates for ADC
Related Pathways
Antibody-drug Conjugate/ADC Related
Applications
Cancer-programmed cell death
Field of Research
Cancer
Smiles
O=C1[C@](O)(CC)C2=C(CO1)C(N3CC4=C5C6=C(CC[C@@H]5NC([C@H](C)NC([C@H](C(C)C)NC(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(CCN7C(C=CC7=O)=O)=O)=O)=O)=O)C(C)=C(F)C=C6N=C4C3=C2)=O
Molecular Formula
C58H78FN7O18
Molecular Weight
1180.27
References & Citations
[1]Jaume Pons, et al. Exatecan derivatives and antibody-drug conjugates thereof. Patent. WO2024098066
Shipping Conditions
Room temperature
Scientific Category
ADC Related
Clinical Information
No Development Reported

Chemical Information

Mal-PEG8-amide-Val-Ala-Exatecan
CAS Number3025787-70-3
PubChem CID170724253
IUPAC Name(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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)-heptaen-23-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
Molecular FormulaC58H78FN7O18
Molecular Weight1180.3
XLogP-1.6
Topological Polar Surface Area307
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count20
Rotatable Bond Count37
Heavy Atom Count84
Formal Charge0
Complexity2380
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN7C(=O)C=CC7=O)O
InChI
InChI=1S/C58H78FN7O18/c1-6-58(75)41-31-45-53-39(33-66(45)56(73)40(41)34-84-57(58)74)51-43(8-7-38-36(4)42(59)32-44(62-53)50(38)51)63-54(71)37(5)61-55(72)52(35(2)3)64-47(68)12-15-76-17-19-78-21-23-80-25-27-82-29-30-83-28-26-81-24-22-79-20-18-77-16-13-60-46(67)11-14-65-48(69)9-10-49(65)70/h9-10,31-32,35,37,43,52,75H,6-8,11-30,33-34H2,1-5H3,(H,60,67)(H,61,72)(H,63,71)(H,64,68)/t37-,43-,52-,58-/m0/s1
InChIKey
WVZJKDYLENRLPP-KJUCRIQOSA-N
Chemical Structure
2D Structure
2D structure of Mal-PEG8-amide-Val-Ala-Exatecan
CAS: 3025787-70-3
CID: 170724253
Formula: C58H78FN7O18
MW: 1180.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1180.3
XLogP3-1.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count20
Rotatable Bond Count37
Exact Mass1179.53873683
Monoisotopic Mass1179.53873683
Topological Polar Surface Area307 Ų
Heavy Atom Count84
Formal Charge0
Complexity2380
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
BA2636-5Mal-PEG8-Val-Ala-PAB-Exatecan
T77842-01Mal-PEG8-amide-Val-Ala- (4-NH2) -Exatecan
T211497-01Mal-PEG8-Val-Cit-Exatecan
MBS5819513Mal-PEG8-amide-Val-Ala-(4-NH2)-Exatecan
MBS5819493Mal-PEG8-Val-Ala-PABC
T77868-01Mal-amide-PEG8-Val-Ala-PAB-PNP
MBS5823526Mal-amido-PEG8-Val-Ala-PAB-SG3200
T81871-01Mal-PEG8-Val-Ala-PAB-SB-743921
T87853-01Mal-amido-PEG8-Val-Ala-PAB-SG3199
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