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MMAU

CAT: 0013-GTR19248961-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19248961-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
MMAU (β-D-Glucuronylmonomethylauristatin E) is a stable prodrug payload activated by lysosomal enzymes to release the cytotoxic MMAE. It is widely used in ADC research for targeted cancer therapy, with applications in both in vitro cytotoxicity assays and in vivo xenograft studies.
CAS Number
2353529-47-0
Smiles
[C@H] ([C@H] (C (N[C@@H] ([C@@H] (O[C@@H]1O[C@H] (C (O) =O) [C@@H] (O) [C@H] (O) [C@H]1O) C2=CC=CC=C2) C) =O) C) (OC) [C@]3 (N (C (C[C@H] ([C@@H] (N (C ([C@@H] (NC ([C@H] (C (C) C) NC) =O) C (C) C) =O) C) [C@H] (CC) C) OC) =O) CCC3) [H]
Molecular Formula
C45H75N5O13
Molecular Weight
894.103
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropoxy]oxane-2-carboxylic acid
CAS Number2353529-47-0
PubChem CID176455442
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropoxy]oxane-2-carboxylic acid
Molecular FormulaC45H75N5O13
Molecular Weight894.1
XLogP0.4
Topological Polar Surface Area246
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count23
Heavy Atom Count63
Formal Charge0
Complexity1480
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC
InChI
InChI=1S/C45H75N5O13/c1-13-25(6)34(49(10)43(57)33(24(4)5)48-42(56)32(46-9)23(2)3)30(60-11)22-31(51)50-21-17-20-29(50)38(61-12)26(7)41(55)47-27(8)39(28-18-15-14-16-19-28)62-45-37(54)35(52)36(53)40(63-45)44(58)59/h14-16,18-19,23-27,29-30,32-40,45-46,52-54H,13,17,20-22H2,1-12H3,(H,47,55)(H,48,56)(H,58,59)/t25-,26+,27+,29-,30+,32-,33-,34-,35-,36-,37+,38+,39+,40-,45+/m0/s1
InChIKey
LFXFXWTUDSTCEC-UPYLUOQKSA-N
Chemical Structure
2D Structure
2D structure of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropoxy]oxane-2-carboxylic acid
CAS: 2353529-47-0
CID: 176455442
Formula: C45H75N5O13
MW: 894.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight894.1
XLogP30.4
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count23
Exact Mass893.53613746
Monoisotopic Mass893.53613746
Topological Polar Surface Area246 Ų
Heavy Atom Count63
Formal Charge0
Complexity1480
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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