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DBCO-PEG4-VA-PBD

CAT: 0013-GTR19225671-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19225671-02Size:500 mg
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Description
DBCO-PEG4-VA-PBD is a cleavable linker designed for constructing antibody-drug conjugates (ADCs) . It enables targeted drug delivery and controlled release of the PBD payload, facilitating research in oncology and targeted therapy for both in vitro and in vivo experimental applications.
CAS Number
2241644-09-5
Field of Research
Pharmacology & Drug Discovery
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 (CCC (N9C%10=CC=CC=C%10C#CC%11=CC=CC=C%11C9) =O) =O) =O) =O) =O) C=C8) C1
Molecular Formula
C80H87N9O16
Molecular Weight
1430.6
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Dbco-peg4-VA-pbd
CAS Number2241644-09-5
PubChem CID122693589
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-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide
Molecular FormulaC80H87N9O16
Molecular Weight1430.6
XLogP5.4
Topological Polar Surface Area285
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count18
Rotatable Bond Count35
Heavy Atom Count105
Formal Charge0
Complexity3100
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)CCC(=O)N9CC1=CC=CC=C1C#CC1=CC=CC=C19
InChI
InChI=1S/C80H87N9O16/c1-51(2)76(86-74(91)28-32-100-34-36-102-38-39-103-37-35-101-33-29-81-73(90)26-27-75(92)89-48-57-14-8-7-12-53(57)16-17-56-13-9-10-15-68(56)89)78(94)84-52(3)77(93)85-60-22-18-54(19-23-60)58-40-61-46-82-66-44-71(69(98-5)42-64(66)79(95)87(61)49-58)104-30-11-31-105-72-45-67-65(43-70(72)99-6)80(96)88-50-59(41-62(88)47-83-67)55-20-24-63(97-4)25-21-55/h7-10,12-15,18-25,42-47,49-52,61-62,76H,11,26-41,48H2,1-6H3,(H,81,90)(H,84,94)(H,85,93)(H,86,91)/t52-,61-,62-,76-/m0/s1
InChIKey
POCSCTBYYZZKHG-XGZJAPTESA-N
Chemical Structure
2D Structure
2D structure of Dbco-peg4-VA-pbd
CAS: 2241644-09-5
CID: 122693589
Formula: C80H87N9O16
MW: 1430.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1430.6
XLogP35.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count18
Rotatable Bond Count35
Exact Mass1429.62707772
Monoisotopic Mass1429.62707772
Topological Polar Surface Area285 Ų
Heavy Atom Count105
Formal Charge0
Complexity3100
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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