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Fmoc-VAP-MMAE

CAT: 0804-HY-148339-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-148339-01Size:5 mg
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Description
Fmoc-VAP-MMAE is a agent-linker conjugates for ADC. Fmoc-VAP-MMAE consists of an ADC linker and a tubulin inhibitor MMAE , with a protective Fmoc group[1].
CAS Number
1912408-91-3
UNSPSC
12352203
Target
Drug-Linker Conjugates for ADC
Type
ADC Related
Related Pathways
Antibody-drug Conjugate/ADC Related
Applications
Cancer-programmed cell death
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/fmoc-vap-mmae.html
Purity
99.00
Solubility
DMSO : 75 mg/mL (ultrasonic)
Smiles
O=C(N1[C@](CCC1)([H])[C@H](OC)[C@@H](C)C(N[C@H](C)[C@H](C2=CC=CC=C2)O)=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C([C@H](C(C)C)NC([C@H](C(C)C)N(C)C(OCC(C=C3)=CC=C3NC([C@H](C)NC([C@H](C(C)C)NC(OCC4C5=CC=CC=C5C6=CC=CC=C64)=O)=O)=O)=O)=O)=O
Molecular Formula
C70H98N8O13
Molecular Weight
1259.57
References & Citations
[1]Jackson David Y et al. Novel antibody-drug conjugates and related compounds, compositions, and methods of use. Patent. WO2016064749.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture)
Scientific Category
ADC Related
Clinical Information
No Development Reported

Chemical Information

Fmoc-VAP-MMAE
CAS Number1912408-91-3
PubChem CID141694080
IUPAC Name[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]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 FormulaC70H98N8O13
Molecular Weight1259.6
XLogP9.1
Topological Polar Surface Area264
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count32
Heavy Atom Count91
Formal Charge0
Complexity2340
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](C)NC(=O)[C@H](C(C)C)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
InChI
InChI=1S/C70H98N8O13/c1-16-43(8)61(56(88-14)37-57(79)78-36-24-31-55(78)63(89-15)44(9)64(81)71-45(10)62(80)48-25-18-17-19-26-48)76(12)68(85)59(41(4)5)74-67(84)60(42(6)7)77(13)70(87)91-38-47-32-34-49(35-33-47)73-65(82)46(11)72-66(83)58(40(2)3)75-69(86)90-39-54-52-29-22-20-27-50(52)51-28-21-23-30-53(51)54/h17-23,25-30,32-35,40-46,54-56,58-63,80H,16,24,31,36-39H2,1-15H3,(H,71,81)(H,72,83)(H,73,82)(H,74,84)(H,75,86)/t43-,44+,45+,46-,55-,56+,58-,59-,60-,61-,62+,63+/m0/s1
InChIKey
DNBKSBZOHVIOEB-QKUOFYSQSA-N
Chemical Structure
2D Structure
2D structure of Fmoc-VAP-MMAE
CAS: 1912408-91-3
CID: 141694080
Formula: C70H98N8O13
MW: 1259.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1259.6
XLogP39.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count32
Exact Mass1258.72533521
Monoisotopic Mass1258.72533521
Topological Polar Surface Area264 Ų
Heavy Atom Count91
Formal Charge0
Complexity2340
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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