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SPP-DM1

CAT: 0931-T18718-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T18718-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
452072-20-7
Target
Drug-Linker Conjugates for ADC
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
SPP-DM1, a drug-linker conjugate for antibody-drug conjugates (ADC), demonstrates potent antitumor activity. It comprises DM1 (a potent microtubule-disrupting agent) connected through the ADC linker SPP[1].
Smiles
[H][C@@]12C[C@@](O)(NC(=O)O1)[C@]([H])(OC)\C=C/C=C(C)\Cc1cc(OC)c(Cl)c(c1)N(C)C(=O)C[C@]([H])(OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)CCC(=O)ON1C(=O)CCC1=O)[C@]1(C)O[C@H]1[C@@H]2C
Molecular Formula
C44H59ClN4O14S2
Molecular Weight
967.54
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2,5-dioxopyrrolidin-1-yl) 4-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]pentanoate
CAS Number452072-20-7
PubChem CID145712341
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]pentanoate
Molecular FormulaC44H59ClN4O14S2
Molecular Weight967.5
XLogP2.3
Topological Polar Surface Area271
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count16
Heavy Atom Count65
Formal Charge0
Complexity1840
SMILES
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C\C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)CCC(=O)ON5C(=O)CCC5=O)C)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C44H59ClN4O14S2/c1-24-11-10-12-32(59-9)44(57)23-31(60-42(56)46-44)26(3)40-43(5,62-40)33(22-37(53)48(7)29-20-28(19-24)21-30(58-8)39(29)45)61-41(55)27(4)47(6)34(50)17-18-64-65-25(2)13-16-38(54)63-49-35(51)14-15-36(49)52/h10-12,20-21,25-27,31-33,40,57H,13-19,22-23H2,1-9H3,(H,46,56)/b12-10-,24-11-/t25?,26-,27+,31+,32-,33+,40+,43+,44+/m1/s1
InChIKey
ZMOVORWFEGTIJA-AVPRGJHPSA-N
Chemical Structure
2D Structure
2D structure of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]pentanoate
CAS: 452072-20-7
CID: 145712341
Formula: C44H59ClN4O14S2
MW: 967.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight967.5
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count16
Exact Mass966.3157726
Monoisotopic Mass966.3157726
Topological Polar Surface Area271 Ų
Heavy Atom Count65
Formal Charge0
Complexity1840
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
BA2673-1SPP-DM1
ADC-W-605Anti-ERBB2-SPP-DM1 ADC
ADC-W-226Anti-ITIH4-SPP-DM1 ADC
ADC-W-625Anti-CD22 (10F4v3)-SPP-DM1 ADC
ADC-W-416Anti-ERBB2 (Trastuzumab)-SPP-DM1 ADC
ADC-W-222Anti-CD79b (SN8)-SPP-DM1 ADC
ADC-W-613Anti-CD19 (B496)-SPP-DM1 ADC
ADC-W-230Anti-MUC1 ( huC242)-SPP-DM1 ADC
ADC-W-617Anti-MS4A1 (Veltuzumab)-SPP-DM1 ADC
ADC-W-321Anti-SDC1(nBT062)-SPP-DM1 ADC

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