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AcLys-PABC-VC-Aur0101

CAT: 0804-HY-111554-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-111554-01Size:1 mg
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Description
AcLys-PABC-VC-Aur0101 is a agent-linker conjugate for ADC (anti-CXCR4 ADC) with potent antitumor activity by using Aur0101 (an auristatin microtubule inhibitor), linked via the cleavable linker AcLys-PABC-VC[1].
CAS Number
1438851-17-2
UNSPSC
12352203
Target
Drug-Linker Conjugates for ADC; Microtubule/Tubulin
Type
ADC Related
Related Pathways
Antibody-drug Conjugate/ADC Related; Cell Cycle/DNA Damage; Cytoskeleton
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/AcLys-PABC-VC-Aur0101.html
Purity
97.17
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
CC(N[C@@H](CCCCN)C(N[C@@H](C(C)C)C(N[C@@H](CCCNC(N)=O)C(NC1=CC=C(COC(NC(C)(C)C(N[C@@H](C(C)C)C(N(C)[C@@H]([C@@H](C)CC)[C@H](OC)CC(N2[C@H]([C@@H]([C@H](C(N[C@@H](CC3=CC=CC=C3)C4=NC=CS4)=O)C)OC)CCC2)=O)=O)=O)=O)C=C1)=O)=O)=O)=O
Molecular Formula
C66H103N13O13S
Molecular Weight
1318.67
References & Citations
[1]Costa MJ, et al. Optimal design, anti-tumour efficacy and tolerability of anti-CXCR4 antibody drug conjugates. Sci Rep. 2019 Feb 21;9 (1) :2443.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, protect from light, stored under nitrogen)
Scientific Category
ADC Related
Clinical Information
No Development Reported
Isoform
Auristatin

Chemical Information

AcLys-PABC-VC-Aur0101
CAS Number1438851-17-2
PubChem CID89582479
IUPAC Name[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
Molecular FormulaC66H103N13O13S
Molecular Weight1318.7
XLogP4.5
Topological Polar Surface Area394
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count16
Rotatable Bond Count39
Heavy Atom Count93
Formal Charge0
Complexity2410
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)C3=NC=CS3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)C(C)(C)NC(=O)OCC4=CC=C(C=C4)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)C
InChI
InChI=1S/C66H103N13O13S/c1-14-41(6)55(51(90-12)37-52(81)79-34-21-26-50(79)56(91-13)42(7)57(82)74-49(61-69-33-35-93-61)36-44-22-16-15-17-23-44)78(11)62(86)54(40(4)5)76-63(87)66(9,10)77-65(89)92-38-45-27-29-46(30-28-45)72-58(83)48(25-20-32-70-64(68)88)73-60(85)53(39(2)3)75-59(84)47(71-43(8)80)24-18-19-31-67/h15-17,22-23,27-30,33,35,39-42,47-51,53-56H,14,18-21,24-26,31-32,34,36-38,67H2,1-13H3,(H,71,80)(H,72,83)(H,73,85)(H,74,82)(H,75,84)(H,76,87)(H,77,89)(H3,68,70,88)/t41-,42+,47-,48-,49-,50-,51+,53-,54-,55-,56+/m0/s1
InChIKey
CSFABFFIYKWJFE-SDBMIVFWSA-N
Chemical Structure
2D Structure
2D structure of AcLys-PABC-VC-Aur0101
CAS: 1438851-17-2
CID: 89582479
Formula: C66H103N13O13S
MW: 1318.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1318.7
XLogP34.5
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count16
Rotatable Bond Count39
Exact Mass1317.75190156
Monoisotopic Mass1317.75190156
Topological Polar Surface Area394 Ų
Heavy Atom Count93
Formal Charge0
Complexity2410
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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