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DM4-SMe

CAT: 0013-GTR19206032-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19206032-02Size:50 mg
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Description
DM4-SMe is a cytotoxic metabolite of antibody-maytansinoid conjugates (AMCs) and a potent tubulin inhibitor. With an IC50 of 0.026 nM in KB cells, it is a key payload for ADC research, enabling studies on targeted cancer therapy in both in vitro and in vivo experimental models.
CAS Number
796073-68-2
Field of Research
Signal Transduction
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) CCC (C) (C) SSC) [C@]1 (C) O[C@H]1[C@@H]2C
Molecular Formula
C39H56ClN3O10S2
Molecular Weight
826.46
Storage Conditions
-20°C
Notes
For research use only.

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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WGB07368-01DM4-SMe
BA2343-5.1DM1-SMe
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A15960-25DM1-Sme 25mg
A15960-5DM1-Sme 5mg
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A15960-50DM1-Sme 50mg

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