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DM3

CAT: 0013-GTR19229774-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19229774-01Size:100 mg
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Description
DM3 is a maytansinoid derivative featuring a disulfide or thiol linker, which functions as a potent tubulin polymerization inhibitor. It is widely employed as the cytotoxic payload in antibody-drug conjugates (ADCs) for targeted cancer therapy research, with applications in both in vitro cytotoxicity assays and in vivo xenograft model studies.
CAS Number
796073-54-6
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) S) [C@]1 (C) O[C@H]1[C@@H]2C
Molecular Formula
C37H52ClN3O10S
Molecular Weight
766.34
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Maytansinoid DM3
CAS Number796073-54-6
PubChem CID11578612
IUPAC Name[(1S,2R,3S,5S,6S,16E,18E,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-sulfanylpentanoyl)amino]propanoate
Molecular FormulaC37H52ClN3O10S
Molecular Weight766.3
XLogP3
Topological Polar Surface Area157
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Heavy Atom Count52
Formal Charge0
Complexity1380
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)S)C)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C37H52ClN3O10S/c1-20-11-10-12-28(48-9)37(46)19-27(49-35(45)39-37)22(3)33-36(5,51-33)29(50-34(44)23(4)40(6)30(42)14-13-21(2)52)18-31(43)41(7)25-16-24(15-20)17-26(47-8)32(25)38/h10-12,16-17,21-23,27-29,33,46,52H,13-15,18-19H2,1-9H3,(H,39,45)/b12-10+,20-11+/t21?,22-,23+,27+,28-,29+,33+,36+,37+/m1/s1
InChIKey
LJFFDOBFKICLHN-IXWHRVGISA-N
Chemical Structure
2D Structure
2D structure of Maytansinoid DM3
CAS: 796073-54-6
CID: 11578612
Formula: C37H52ClN3O10S
MW: 766.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight766.3
XLogP33
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass765.3061937
Monoisotopic Mass765.3061937
Topological Polar Surface Area157 Ų
Heavy Atom Count52
Formal Charge0
Complexity1380
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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