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Mal-PEG4-VA-PBD

CAT: 0804-HY-126685-01Size: 1 mgDry Ice: YesHazardous: No
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CAT#:0804-HY-126685-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Mal-PEG4-VA-PBD is a agent-linker conjugate for ADC by using the antitumor antibiotic, Pyrrolobenzodiazepine (PBD), linked via Mal-PEG4-VA.
CAS Number
1342820-68-1
UNSPSC
12352203
Target
Antibiotic; Drug-Linker Conjugates for ADC
Type
ADC Related
Related Pathways
Antibody-drug Conjugate/ADC Related; Anti-infection
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/mal-peg4-va-pbd.html
Purity
90.48
Solubility
DMSO : 190 mg/mL (ultrasonic)
Smiles
[H][C@]12N(C(C3=CC(OC)=C(OCCCOC4=C(C=C5C(N=C[C@@]6([H])N(C=C(C7=CC=C(OC)C=C7)C6)C5=O)=C4)OC)C=C3N=C2)=O)C=C(C8=CC=C(NC([C@H](C)NC([C@H](C(C)C)NC(CCOCCOCCOCCOCCNC(CCN9C(C=CC9=O)=O)=O)=O)=O)=O)C=C8)C1
Molecular Formula
C68H79N9O17
Molecular Weight
1294.40
Shipping Conditions
Dry Ice
Storage Conditions
-80°C, stored under nitrogen
Scientific Category
ADC Related
Clinical Information
No Development Reported
Isoform
Pyrrolobenzodiazepines

Chemical Information

Mal-PEG4-VA-PBD
CAS Number1342820-68-1
PubChem CID89396474
IUPAC Name(2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide
Molecular FormulaC68H79N9O17
Molecular Weight1294.4
XLogP2.1
Topological Polar Surface Area302
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count19
Rotatable Bond Count35
Heavy Atom Count94
Formal Charge0
Complexity2730
SMILES
C[C@@H](C(=O)NC1=CC=C(C=C1)C2=CN3[C@@H](C2)C=NC4=CC(=C(C=C4C3=O)OC)OCCCOC5=C(C=C6C(=C5)N=C[C@@H]7CC(=CN7C6=O)C8=CC=C(C=C8)OC)OC)NC(=O)[C@H](C(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCN9C(=O)C=CC9=O
InChI
InChI=1S/C68H79N9O17/c1-42(2)64(74-61(79)19-24-89-26-28-91-30-31-92-29-27-90-25-20-69-60(78)18-21-75-62(80)16-17-63(75)81)66(83)72-43(3)65(82)73-48-12-8-44(9-13-48)46-32-49-38-70-54-36-58(56(87-5)34-52(54)67(84)76(49)40-46)93-22-7-23-94-59-37-55-53(35-57(59)88-6)68(85)77-41-47(33-50(77)39-71-55)45-10-14-51(86-4)15-11-45/h8-17,34-43,49-50,64H,7,18-33H2,1-6H3,(H,69,78)(H,72,83)(H,73,82)(H,74,79)/t43-,49-,50-,64-/m0/s1
InChIKey
NYVRJRVPDLPKGD-DEVGTKRQSA-N
Chemical Structure
2D Structure
2D structure of Mal-PEG4-VA-PBD
CAS: 1342820-68-1
CID: 89396474
Formula: C68H79N9O17
MW: 1294.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1294.4
XLogP32.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count19
Rotatable Bond Count35
Exact Mass1293.55939209
Monoisotopic Mass1293.55939209
Topological Polar Surface Area302 Ų
Heavy Atom Count94
Formal Charge0
Complexity2730
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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Alternative Products

CatalogName
T18289-01Mal-PEG4-VA-PBD
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TCL-01744-01Mal-PEG4-mal
T87799-01Mal-PEG4-bis-PEG4-propargyl
T89377-01Mal-va-mac-SN38
ADC20825-01Mal-PEG4-nhsester
TCL-02125-01Biotin-PEG4-mal
MD141113-4-01Mal-PEG4-PFP
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