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DM4-SMe

CAT: 0804-HY-130082-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-130082-01Size:1 mg
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Description
DM4-SMe is a metabolite of antibody-maytansin conjugates (AMCs) and a tubulin inhibitor, and also a cytotoxic moiety of antibody-drug conjugates (ADCs), which can be linked to antibody through disulfide bond or stable thioether bond. DM4-SMe inhibits KB cells with an IC50 of 0.026 nM. DM4-SMe is a highly toxic metabolite that can be oxidized and detoxified by human liver microsomes[1][2].
CAS Number
796073-68-2
UNSPSC
12352203
Target
ADC Payload; Microtubule/Tubulin
Type
ADC Related
Related Pathways
Antibody-drug Conjugate/ADC Related; Cell Cycle/DNA Damage; Cytoskeleton
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/dm4-sme.html
Purity
99.99
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
C[C@]12[C@H]([C@@H]([C@](O3)([H])C[C@]([C@](/C=C/C=C(C)/CC4=CC(N(C)C(C[C@]2([H])OC([C@H](C)N(C)C(CCC(C)(C)SSC)=O)=O)=O)=C(C(OC)=C4)Cl)([H])OC)(NC3=O)O)C)O1
Molecular Formula
C39H56ClN3O10S2
Molecular Weight
826.46
References & Citations
[1]Widdison W, et al. Metabolites of antibody-maytansinoid conjugates: characteristics and in vitro potencies. Mol Pharm. 2015 Jun 1;12 (6) :1762-73.|[2]Chen H, et al. Tubulin Inhibitor-Based Antibody-Drug Conjugates for Cancer Therapy. Molecules. 2017 Aug 1;22 (8) .
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
ADC Related
Clinical Information
No Development Reported
Isoform
Maytansinoids

Chemical Information

CID 155819422
CAS Number796073-68-2
PubChem CID155819422
IUPAC Name[(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] (2S)-2-[methyl-[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]propanoate
Molecular FormulaC39H56ClN3O10S2
Molecular Weight826.5
XLogP3.6
Topological Polar Surface Area207
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Heavy Atom Count55
Formal Charge0
Complexity1470
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)CCC(C)(C)SSC)C)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C39H56ClN3O10S2/c1-22-13-12-14-29(50-10)39(48)21-28(51-36(47)41-39)23(2)34-38(6,53-34)30(20-32(45)43(8)26-18-25(17-22)19-27(49-9)33(26)40)52-35(46)24(3)42(7)31(44)15-16-37(4,5)55-54-11/h12-14,18-19,23-24,28-30,34,48H,15-17,20-21H2,1-11H3,(H,41,47)/b14-12-,22-13-/t23-,24+,28+,29-,30+,34+,38+,39+/m1/s1
InChIKey
LTLNAIFGVAUBEJ-CJUSJEAQSA-N
Chemical Structure
2D Structure
2D structure of CID 155819422
CAS: 796073-68-2
CID: 155819422
Formula: C39H56ClN3O10S2
MW: 826.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight826.5
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Exact Mass825.3095650
Monoisotopic Mass825.3095650
Topological Polar Surface Area207 Ų
Heavy Atom Count55
Formal Charge0
Complexity1470
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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