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MMAF-methyl ester

CAT: 0013-GTR19238207-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19238207-03Size:100 mg
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Description
MMAF-methyl ester is a potent cytotoxic agent used as the payload in antibody-drug conjugates (ADCs) . Its application is prominent in oncology research, where it is studied in both in vitro cell assays and in vivo models to evaluate targeted cancer therapies.
CAS Number
2353409-70-6
Smiles
[C@H] ([C@H] (C (N[C@@H] (CC1=CC=CC=C1) C (OC) =O) =O) C) (OC) [C@]2 (N (C (CC ([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) CCC2) [H]
Molecular Formula
C40H67N5O8
Molecular Weight
745.99
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

MMAF-methyl ester
CAS Number2353409-70-6
PubChem CID137334028
IUPAC Namemethyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(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]-3-phenylpropanoate
Molecular FormulaC40H67N5O8
Molecular Weight746.0
XLogP4.7
Topological Polar Surface Area156
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count22
Heavy Atom Count53
Formal Charge0
Complexity1180
SMILES
CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC
InChI
InChI=1S/C40H67N5O8/c1-13-26(6)35(44(9)39(49)34(25(4)5)43-38(48)33(41-8)24(2)3)31(51-10)23-32(46)45-21-17-20-30(45)36(52-11)27(7)37(47)42-29(40(50)53-12)22-28-18-15-14-16-19-28/h14-16,18-19,24-27,29-31,33-36,41H,13,17,20-23H2,1-12H3,(H,42,47)(H,43,48)/t26-,27+,29-,30-,31?,33-,34-,35-,36+/m0/s1
InChIKey
WRVLBJXFSHALRZ-LIMOFVMDSA-N
Chemical Structure
2D Structure
2D structure of MMAF-methyl ester
CAS: 2353409-70-6
CID: 137334028
Formula: C40H67N5O8
MW: 746.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight746.0
XLogP34.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count22
Exact Mass745.49896411
Monoisotopic Mass745.49896411
Topological Polar Surface Area156 Ų
Heavy Atom Count53
Formal Charge0
Complexity1180
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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