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SPP-DM1

CAT: 0013-GTR19224945-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19224945-01Size:100 mg
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Description
SPP-DM1 is a cleavable linker-payload conjugate used in the development of antibody-drug conjugates (ADCs) . It incorporates the maytansinoid DM1, a potent antimitotic agent, to enable targeted cytotoxicity. This construct has demonstrated significant antitumor efficacy in both in vitro cell assays and in vivo xenograft models.
CAS Number
452072-20-7
Field of Research
Pharmacology & Drug Discovery
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
Storage Conditions
-20°C
Notes
For research use only.

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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