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NHS-Modified MMAF

CAT: 0013-GTR19234369-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19234369-02Size:10 mg
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Description
This small molecule intermediate, referenced in patent WO2012143499A2, is specifically designed for synthesizing antibody-drug conjugates (ADCs) targeting mesothelin. It serves as a key cytotoxic payload linker component, enabling the development of targeted cancer therapeutics for preclinical in vitro and in vivo research.
CAS Number
1404073-10-4
Smiles
C ([C@@H] (C (=O) N1CCCCO1) NC ([C@@H] ([C@@H] (OC) [C@]2 (N (C (C[C@H] ([C@@H] (N (C ([C@@H] (NC ([C@@H] (N (CCCCCC (ON3C (=O) CCC3=O) =O) C) [C@@H] (C) C) =O) C (C) C) =O) C) [C@H] (CC) C) OC) =O) CCC2) [H]) C) =O) C=4C=5C (NC4) =CC=CC5
Molecular Formula
C55H86N8O12
Molecular Weight
1051.32
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

NHS-Modified MMAF, TFA salt
CAS Number1404073-10-4
PubChem CID89428170
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(oxazinan-2-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoate
Molecular FormulaC55H86N8O12
Molecular Weight1051.3
XLogP5.5
Topological Polar Surface Area230
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count29
Heavy Atom Count75
Formal Charge0
Complexity1920
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](CC2=CNC3=CC=CC=C32)C(=O)N4CCCCO4)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)CCCCCC(=O)ON5C(=O)CCC5=O
InChI
InChI=1S/C55H86N8O12/c1-12-36(6)50(60(9)55(71)48(34(2)3)58-53(69)49(35(4)5)59(8)27-17-13-14-24-47(67)75-63-44(64)25-26-45(63)65)43(72-10)32-46(66)61-28-20-23-42(61)51(73-11)37(7)52(68)57-41(54(70)62-29-18-19-30-74-62)31-38-33-56-40-22-16-15-21-39(38)40/h15-16,21-22,33-37,41-43,48-51,56H,12-14,17-20,23-32H2,1-11H3,(H,57,68)(H,58,69)/t36-,37+,41-,42-,43+,48-,49-,50-,51+/m0/s1
InChIKey
UTWYTYXLUHOUMT-AHDRROQBSA-N
Chemical Structure
2D Structure
2D structure of NHS-Modified MMAF, TFA salt
CAS: 1404073-10-4
CID: 89428170
Formula: C55H86N8O12
MW: 1051.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1051.3
XLogP35.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count29
Exact Mass1050.63652021
Monoisotopic Mass1050.63652021
Topological Polar Surface Area230 Ų
Heavy Atom Count75
Formal Charge0
Complexity1920
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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