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PNU-EDA-Gly5

CAT: 0013-GTR19189503Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189503Size:25 mg
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Description
PNU-EDA-Gly5 is a conjugate comprising the potent topoisomerase I inhibitor PNU-159682 linked via an EDA-Gly5 spacer, designed for constructing antibody-drug conjugates (ADCs) . This payload-linker system is utilized in ADC research for targeted cancer therapy, demonstrating potent antitumor activity in both in vitro and in vivo experimental models.
CAS Number
1957223-28-7
Field of Research
Stem Cell & Developmental Biology
Smiles
[H][C@]12C[C@H] (O[C@H]3C[C@@] (O) (Cc4c (O) c5C (=O) c6cccc (OC) c6C (=O) c5c (O) c34) C (=O) NCCNC (=O) CNC (=O) CNC (=O) CNC (=O) CNC (=O) CN) O[C@@H] (C) [C@@]1 ([H]) O[C@]1 ([H]) [C@@H] (OC) OCCN21
Molecular Formula
C43H54N8O17
Molecular Weight
954.944
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

PNU-EDA-Gly5
CAS Number1957223-28-7
PubChem CID162641686
IUPAC Name(2S,4S)-N-[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
Molecular FormulaC43H54N8O17
Molecular Weight954.9
XLogP-2.2
Topological Polar Surface Area354
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count19
Rotatable Bond Count17
Heavy Atom Count68
Formal Charge0
Complexity1910
SMILES
C[C@H]1[C@@H]2[C@H](C[C@@H](O1)O[C@H]3C[C@@](CC4=C3C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)OC)O)(C(=O)NCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)O)N7CCO[C@@H]([C@H]7O2)OC
InChI
InChI=1S/C43H54N8O17/c1-19-39-22(51-9-10-65-41(64-3)40(51)68-39)11-30(66-19)67-24-13-43(62,12-21-32(24)38(60)34-33(36(21)58)35(57)20-5-4-6-23(63-2)31(20)37(34)59)42(61)46-8-7-45-26(53)15-48-28(55)17-50-29(56)18-49-27(54)16-47-25(52)14-44/h4-6,19,22,24,30,39-41,58,60,62H,7-18,44H2,1-3H3,(H,45,53)(H,46,61)(H,47,52)(H,48,55)(H,49,54)(H,50,56)/t19-,22-,24-,30-,39+,40+,41-,43-/m0/s1
InChIKey
FPNZMZXGKLMJHY-NACPDEOESA-N
Chemical Structure
2D Structure
2D structure of PNU-EDA-Gly5
CAS: 1957223-28-7
CID: 162641686
Formula: C43H54N8O17
MW: 954.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight954.9
XLogP3-2.2
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count19
Rotatable Bond Count17
Exact Mass954.36069228
Monoisotopic Mass954.36069228
Topological Polar Surface Area354 Ų
Heavy Atom Count68
Formal Charge0
Complexity1910
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS5799865PNU-EDA-Gly5
T205759-01PNU-EDA
T205752-01Gly2-EDA-PNU
T18246-01Mal-C2-Gly3-EDA-PNU-159682
T205805-01Gly5-Ahx-DM1
B6906-10PNU 142633
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BA2325-1PNU-159682
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HY-W019700-01PNU-100440

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