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Mc-Phe-Lys-PAB-MMAE

CAT: 0013-GTR19234362Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19234362Size:1 mg
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Description
This compound is a drug-linker conjugate (Mc-Phe-Lys-PAB-MMAE) designed for constructing antibody-drug conjugates (ADCs) . It is widely used in ADC research for targeted cancer therapy, facilitating studies on drug delivery, efficacy, and mechanism of action in both in vitro and in vivo experimental models.
CAS Number
646502-54-7
Smiles
[C@H] ([C@H] (C (N[C@@H] ([C@@H] (O) C1=CC=CC=C1) C) =O) C) (OC) [C@]2 (N (C (C[C@H] ([C@@H] (N (C ([C@@H] (NC ([C@@H] (N (C (OCC3=CC=C (NC ([C@@H] (NC ([C@H] (CC4=CC=CC=C4) NC (CCCCCN5C (=O) C=CC5=O) =O) =O) CCCCN) =O) C=C3) =O) C) C (C) C) =O) [C@@H] (C) C) =O) C) [C@H] (CC) C) OC) =O) CCC2) [H]
Molecular Formula
C72H106N10O14
Molecular Weight
1335.67
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Mc-Phe-Lys-PAB-MMAE
CAS Number646502-54-7
PubChem CID44633593
IUPAC Name[4-[[(2S)-6-amino-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 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-methylcarbamate
Molecular FormulaC72H106N10O14
Molecular Weight1335.7
XLogP6.2
Topological Polar Surface Area318
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count40
Heavy Atom Count96
Formal Charge0
Complexity2520
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)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)CCCCCN5C(=O)C=CC5=O
InChI
InChI=1S/C72H106N10O14/c1-13-47(6)64(57(94-11)43-61(86)81-41-25-31-56(81)66(95-12)48(7)67(88)74-49(8)65(87)52-28-19-15-20-29-52)79(9)71(92)62(45(2)3)78-70(91)63(46(4)5)80(10)72(93)96-44-51-33-35-53(36-34-51)75-68(89)54(30-22-23-39-73)77-69(90)55(42-50-26-17-14-18-27-50)76-58(83)32-21-16-24-40-82-59(84)37-38-60(82)85/h14-15,17-20,26-29,33-38,45-49,54-57,62-66,87H,13,16,21-25,30-32,39-44,73H2,1-12H3,(H,74,88)(H,75,89)(H,76,83)(H,77,90)(H,78,91)/t47-,48+,49+,54-,55-,56-,57+,62-,63-,64-,65+,66+/m0/s1
InChIKey
FRPQRQTYROMYFD-RONWFJSWSA-N
Chemical Structure
2D Structure
2D structure of Mc-Phe-Lys-PAB-MMAE
CAS: 646502-54-7
CID: 44633593
Formula: C72H106N10O14
MW: 1335.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1335.7
XLogP36.2
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count40
Exact Mass1334.78899809
Monoisotopic Mass1334.78899809
Topological Polar Surface Area318 Ų
Heavy Atom Count96
Formal Charge0
Complexity2520
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T87858-01Mc-Phe-Lys-PAB-MMAE
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T205754-01MC-Val-Lys (mPEG23) -PAB-MMAE)
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HY-132134-01MC-Gly-Gly-Phe-Gly-PAB-MMAE
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HY-154915-01MC-EVCit-PAB-MMAE
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