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P5 (PEG12) -VC-PAB-Exatecan

CAT: 0804-HY-173625Size: 1 EachDry Ice: NoHazardous: No
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Description
P5 (PEG12) -VC-PAB-Exatecan (LP3) is a drug-linker conjugate composed of a potent a DNA Topoisomerase I inhibitor Exatecan and a linker P5 (PEG24) -VC-PAB to make antibody agent conjugate (ADC). P5 (PEG12) -VC-PAB-Exatecan can be used for the research of tumor[1].
CAS Number
2928571-52-0
UNSPSC
12352203
Target
Drug-Linker Conjugates for ADC; Topoisomerase
Related Pathways
Antibody-drug Conjugate/ADC Related; Cell Cycle/DNA Damage
Field of Research
Cancer
Smiles
O=C(N[C@@H](C(C)C)C(N[C@@H](CCCNC(N)=O)C(NC(C=C1)=CC=C1COC(N[C@H]2CCC3=C4C2=C5C(C(N6C5)=CC([C@](CC)(O)C(OC7)=O)=C7C6=O)=NC4=CC(F)=C3C)=O)=O)=O)C8=CC=C(NP(C#C)(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)=O)C=C8
Molecular Formula
C76H103FN9O24P
Molecular Weight
1576.65
References & Citations
[1]Schmitt S, et al. Design and evaluation of phosphonamidate-linked exatecan constructs for highly loaded, stable, and efficacious Antibody-Drug-Conjugates. Mol Cancer Ther. 2023 Oct 12.
Shipping Conditions
Room temperature
Scientific Category
ADC Related
Clinical Information
No Development Reported

Chemical Information

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[[ethynyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]amino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(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]carbamate
CAS Number2928571-52-0
PubChem CID177823061
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[[ethynyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]amino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(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]carbamate
Molecular FormulaC76H103FN9O24P
Molecular Weight1576.6
XLogP0.7
Topological Polar Surface Area421
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count27
Rotatable Bond Count54
Heavy Atom Count111
Formal Charge0
Complexity3080
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)C8=CC=C(C=C8)NP(=O)(C#C)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O
InChI
InChI=1S/C76H103FN9O24P/c1-6-76(95)59-45-64-68-57(47-86(64)72(91)58(59)49-108-73(76)92)66-61(19-18-56-51(5)60(77)46-63(81-68)65(56)66)83-75(94)109-48-52-10-14-54(15-11-52)80-70(89)62(9-8-20-79-74(78)93)82-71(90)67(50(3)4)84-69(88)53-12-16-55(17-13-53)85-111(96,7-2)110-44-43-107-42-41-106-40-39-105-38-37-104-36-35-103-34-33-102-32-31-101-30-29-100-28-27-99-26-25-98-24-23-97-22-21-87/h2,10-17,45-46,50,61-62,67,87,95H,6,8-9,18-44,47-49H2,1,3-5H3,(H,80,89)(H,82,90)(H,83,94)(H,84,88)(H,85,96)(H3,78,79,93)/t61-,62-,67-,76-,111?/m0/s1
InChIKey
UDHIYVOFONHXRW-ISBIBJSVSA-N
Chemical Structure
2D Structure
2D structure of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[[ethynyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]amino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(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]carbamate
CAS: 2928571-52-0
CID: 177823061
Formula: C76H103FN9O24P
MW: 1576.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1576.6
XLogP30.7
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count27
Rotatable Bond Count54
Exact Mass1575.68376035
Monoisotopic Mass1575.68376035
Topological Polar Surface Area421 Ų
Heavy Atom Count111
Formal Charge0
Complexity3080
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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