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MC-Val-Cit-PAB-Auristatin E

CAT: 0931-T18319-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T18319-01Size:100 mg
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CAS Number
2055896-77-8
Target
Drug-Linker Conjugates for ADC
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
MC-Val-Cit-PAB-Auristatin E is an antibody-drug conjugate (ADC) linker compound with Auristatin E, a potent cytotoxic tubulin modifier, attached via the MC-Val-Cit-PAB linker, demonstrating significant antitumor activity.
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+](CC3=CC=C(NC([C@@H](NC([C@@H](NC(CCCCCN4C(=O)C=CC4=O)=O)C(C)C)=O)CCCNC(N)=O)=O)C=C3)(C)C)C(C)C)=O)C(C)C)=O)C)[C@H](CC)C)OC)=O)CCC2)[H]
Molecular Formula
C68H108N11O13
Molecular Weight
1287.65
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

MC-Val-Cit-PAB-Auristatin E
CAS Number2055896-77-8
PubChem CID139035077
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl-[(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]-dimethylazanium
Molecular FormulaC68H108N11O13+
Molecular Weight1287.6
XLogP5
Topological Polar Surface Area317
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count38
Heavy Atom Count92
Formal Charge1
Complexity2440
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)CC3=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/C68H107N11O13/c1-16-44(8)59(52(91-14)39-56(83)77-38-24-28-51(77)62(92-15)45(9)63(85)71-46(10)61(84)48-25-19-17-20-26-48)76(11)67(89)58(42(4)5)75-66(88)60(43(6)7)79(12,13)40-47-30-32-49(33-31-47)72-64(86)50(27-23-36-70-68(69)90)73-65(87)57(41(2)3)74-53(80)29-21-18-22-37-78-54(81)34-35-55(78)82/h17,19-20,25-26,30-35,41-46,50-52,57-62,84H,16,18,21-24,27-29,36-40H2,1-15H3,(H7-,69,70,71,72,73,74,75,80,85,86,87,88,90)/p+1/t44-,45+,46+,50-,51-,52+,57-,58-,59-,60-,61+,62+/m0/s1
InChIKey
ULBSEZSVDXRNQN-UIMDRQLBSA-O
Chemical Structure
2D Structure
2D structure of MC-Val-Cit-PAB-Auristatin E
CAS: 2055896-77-8
CID: 139035077
Formula: C68H108N11O13+
MW: 1287.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1287.6
XLogP35
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count38
Exact Mass1286.81280754
Monoisotopic Mass1286.81280754
Topological Polar Surface Area317 Ų
Heavy Atom Count92
Formal Charge1
Complexity2440
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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MBS3842972-01MC-Val-Cit-PAB-Auristatin E
A18508-5MC-Val-Cit-PAB-Auristatin E 5mg
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A18508-10MC-Val-Cit-PAB-Auristatin E 10mg
A18508-50MC-Val-Cit-PAB-Auristatin E 50mg
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