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PEG4-aminooxy-MMAF

CAT: 0013-GTR19225106-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19225106-01Size:1 mg
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Description
PEG4-aminooxy-MMAF is a non-cleavable drug-linker conjugate for constructing antibody-drug conjugates (ADCs) . It delivers the potent antimitotic agent MMAF to target cells and is utilized in oncology research for evaluating ADC efficacy in both in vitro and in vivo models.
CAS Number
1415246-35-3
Field of Research
Pharmacology & Drug Discovery, Signal Transduction
Smiles
[H][C@]1 (CCCN1C (=O) C[C@@H] (OC) [C@H] ([C@@H] (C) CC) N (C) C (=O) [C@@H] (NC (=O) [C@H] (C (C) C) N (C) CCOCCOCCOCCON) C (C) C) [C@H] (OC) [C@@H] (C) C (=O) N[C@@H] (Cc1ccccc1) C (O) =O
Molecular Formula
C47H82N6O12
Molecular Weight
923.19
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

PEG4-aminooxy-MMAF
CAS Number1415246-35-3
PubChem CID89283237
IUPAC Name(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
Molecular FormulaC47H82N6O12
Molecular Weight923.2
XLogP1.2
Topological Polar Surface Area221
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count33
Heavy Atom Count65
Formal Charge0
Complexity1400
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=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)CCOCCOCCOCCON
InChI
InChI=1S/C47H82N6O12/c1-12-33(6)42(52(9)46(57)40(31(2)3)50-45(56)41(32(4)5)51(8)21-22-62-23-24-63-25-26-64-27-28-65-48)38(60-10)30-39(54)53-20-16-19-37(53)43(61-11)34(7)44(55)49-36(47(58)59)29-35-17-14-13-15-18-35/h13-15,17-18,31-34,36-38,40-43H,12,16,19-30,48H2,1-11H3,(H,49,55)(H,50,56)(H,58,59)/t33-,34+,36-,37-,38+,40-,41-,42-,43+/m0/s1
InChIKey
OJYZGXVPCDZLCK-KVEFUIBJSA-N
Chemical Structure
2D Structure
2D structure of PEG4-aminooxy-MMAF
CAS: 1415246-35-3
CID: 89283237
Formula: C47H82N6O12
MW: 923.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight923.2
XLogP31.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count33
Exact Mass922.59907207
Monoisotopic Mass922.59907207
Topological Polar Surface Area221 Ų
Heavy Atom Count65
Formal Charge0
Complexity1400
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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