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Mc-MMAE

CAT: 1410-M26983-01Size: 1 EachDry Ice: NoHazardous: No
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Description
Mc-MMAE is a drug-linker conjugate for ADC. Mc-MMAE is a maleimidocaproyl-conjugated monomethyl auristatin E, which is a potent tubulin inhibitor.
CAS Number
863971-24-8
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
911.195
Molecular Formula
C49H78N6O10
Notes
Research use only, not for human use.
Receptor
IKKα

Chemical Information

Mc-MMAE
CAS Number863971-24-8
PubChem CID59168780
IUPAC Name6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-N-methylhexanamide
Molecular FormulaC49H78N6O10
Molecular Weight911.2
XLogP4.3
Topological Polar Surface Area195
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count26
Heavy Atom Count65
Formal Charge0
Complexity1620
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)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN3C(=O)C=CC3=O
InChI
InChI=1S/C49H78N6O10/c1-13-32(6)44(37(64-11)29-41(59)54-28-20-23-36(54)46(65-12)33(7)47(61)50-34(8)45(60)35-21-16-14-17-22-35)53(10)49(63)42(30(2)3)51-48(62)43(31(4)5)52(9)38(56)24-18-15-19-27-55-39(57)25-26-40(55)58/h14,16-17,21-22,25-26,30-34,36-37,42-46,60H,13,15,18-20,23-24,27-29H2,1-12H3,(H,50,61)(H,51,62)/t32-,33+,34+,36-,37+,42-,43-,44-,45+,46+/m0/s1
InChIKey
UGJOTJHSQWBROP-AXJCKIDNSA-N
Chemical Structure
2D Structure
2D structure of Mc-MMAE
CAS: 863971-24-8
CID: 59168780
Formula: C49H78N6O10
MW: 911.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight911.2
XLogP34.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count26
Exact Mass910.57794271
Monoisotopic Mass910.57794271
Topological Polar Surface Area195 Ų
Heavy Atom Count65
Formal Charge0
Complexity1620
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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