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MC-Val-Cit-PAB-MMAF

CAT: 0013-GTR19225308Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19225308Size:10 mg
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Description
MC-Val-Cit-PAB-MMAF is a cleavable linker-payload for constructing antibody-drug conjugates (ADCs) . Its MMAF component inhibits tubulin polymerization, inducing apoptosis in target cells. This construct is widely used in oncology research for evaluating ADC efficacy in both in vitro cytotoxicity assays and in vivo xenograft models.
CAS Number
863971-17-9
Field of Research
Pharmacology & Drug Discovery, Signal Transduction
Smiles
[H][C@] ([C@@H] (C) CC) ([C@@H] (CC (=O) N1CCC[C@@]1 ([H]) [C@H] (OC) [C@@H] (C) C (=O) N[C@@H] (Cc1ccccc1) C (O) =O) OC) N (C) C (=O) [C@@H] (NC (=O) [C@H] (C (C) C) N (C) C (=O) OCc1ccc (NC (=O) [C@H] (CCCNC (N) =O) NC (=O) [C@@H] (NC (=O) CCCCCN2C (=O) C=CC2=O) C (C) C) cc1) C (C) C
Molecular Formula
C68H103N11O16
Molecular Weight
1330.61
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

MC-Val-Cit-PAB-MMAF
CAS Number863971-17-9
PubChem CID56597792
IUPAC Name(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
Molecular FormulaC68H103N11O16
Molecular Weight1330.6
XLogP5.2
Topological Polar Surface Area364
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count16
Rotatable Bond Count40
Heavy Atom Count95
Formal Charge0
Complexity2590
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)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN4C(=O)C=CC4=O
InChI
InChI=1S/C68H103N11O16/c1-14-43(8)59(51(93-12)38-55(83)78-36-22-26-50(78)60(94-13)44(9)61(84)73-49(66(89)90)37-45-23-17-15-18-24-45)76(10)65(88)57(41(4)5)75-64(87)58(42(6)7)77(11)68(92)95-39-46-28-30-47(31-29-46)71-62(85)48(25-21-34-70-67(69)91)72-63(86)56(40(2)3)74-52(80)27-19-16-20-35-79-53(81)32-33-54(79)82/h15,17-18,23-24,28-33,40-44,48-51,56-60H,14,16,19-22,25-27,34-39H2,1-13H3,(H,71,85)(H,72,86)(H,73,84)(H,74,80)(H,75,87)(H,89,90)(H3,69,70,91)/t43-,44+,48-,49-,50-,51+,56-,57-,58-,59-,60+/m0/s1
InChIKey
BDITVJHHJUTHBB-DNIGJBFUSA-N
Chemical Structure
2D Structure
2D structure of MC-Val-Cit-PAB-MMAF
CAS: 863971-17-9
CID: 56597792
Formula: C68H103N11O16
MW: 1330.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1330.6
XLogP35.2
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count16
Rotatable Bond Count40
Exact Mass1329.75842624
Monoisotopic Mass1329.75842624
Topological Polar Surface Area364 Ų
Heavy Atom Count95
Formal Charge0
Complexity2590
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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