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DM4-SPDP

CAT: 0931-T17834-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T17834-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2245698-48-8
Target
Drug-Linker Conjugates for ADC, Microtubule Associated
Related Pathways
Cytoskeletal Signaling, Antibody-drug Conjugate/ADC Related
Bioactivity
DM4-SPDP, a drug-linker conjugate, integrates the antitubulin agent DM4 with the linker SMCC, facilitating the creation of antibody drug conjugates[1]. Additionally, SPDP serves as a short-chain crosslinker enabling amine-to-sulfhydryl conjugation, leveraging NHS-ester and pyridyldithiol groups to establish cleavable (reducible) disulfide bonds with cysteine sulfhydryls[2][3].
Smiles
[H][C@@]12O[C@@]1(C)[C@H](CC(=O)N(C)c1cc(C\C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@]([H])(OC(=O)N3)[C@H]2C)cc(OC)c1Cl)OC(=O)[C@@H](C)N(C)C(=O)CCC(C)(C)SSCCC(=O)ON1C(=O)CCC1=O |c:17,t:19|
Molecular Formula
C45H61ClN4O14S2
Molecular Weight
981.57
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 167996072
CAS Number2245698-48-8
PubChem CID167996072
IUPAC Name[(16Z,18Z)-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] 2-[[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate
Molecular FormulaC45H61ClN4O14S2
Molecular Weight981.6
XLogP2.5
Topological Polar Surface Area271
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count16
Heavy Atom Count66
Formal Charge0
Complexity1890
SMILES
CC1C2CC(C(/C=C\C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCC(C)(C)SSCCC(=O)ON5C(=O)CCC5=O)C)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C45H61ClN4O14S2/c1-25-12-11-13-32(60-10)45(58)24-31(61-42(57)47-45)26(2)40-44(6,63-40)33(23-37(54)49(8)29-21-28(20-25)22-30(59-9)39(29)46)62-41(56)27(3)48(7)34(51)16-18-43(4,5)66-65-19-17-38(55)64-50-35(52)14-15-36(50)53/h11-13,21-22,26-27,31-33,40,58H,14-20,23-24H2,1-10H3,(H,47,57)/b13-11-,25-12-
InChIKey
VCCMUJGGUQZUOZ-LWQKUVMOSA-N
Chemical Structure
2D Structure
2D structure of CID 167996072
CAS: 2245698-48-8
CID: 167996072
Formula: C45H61ClN4O14S2
MW: 981.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight981.6
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count16
Exact Mass980.3314227
Monoisotopic Mass980.3314227
Topological Polar Surface Area271 Ų
Heavy Atom Count66
Formal Charge0
Complexity1890
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count8
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-126493DM4-SPDP
HY-126493A(R) -DM4-SPDP
GTR19168126SPDP
E7058DM4

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