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AcLys-PABC-VC-Aur0101

CAT: 0931-T17357-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T17357-01Size:100 mg
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CAS Number
1438851-17-2
Target
Drug-Linker Conjugates for ADC, Microtubule Associated
Related Pathways
Antibody-drug Conjugate/ADC Related, Cytoskeletal Signaling
Bioactivity
AcLys-PABC-VC-Aur0101 is a drug-linker conjugate for anti-CXCR4 ADC, exhibiting potent antitumor activity and comprising the auristatin microtubule inhibitor Aur0101, connected through the cleavable linker AcLys-PABC-VC[1].
Smiles
[C@H]([C@H](C(N[C@@H](CC1=CC=CC=C1)C2=NC=CS2)=O)C)(OC)[C@]3(N(C(C[C@H]([C@@H](N(C([C@@H](NC(C(NC(OCC4=CC=C(NC([C@@H](NC([C@@H](NC([C@H](CCCCN)NC(C)=O)=O)C(C)C)=O)CCCNC(N)=O)=O)C=C4)=O)(C)C)=O)C(C)C)=O)C)[C@H](CC)C)OC)=O)CCC3)[H]
Molecular Formula
C66H103N13O13S
Molecular Weight
1318.67
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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Alternative Products

CatalogName
HY-111554-01AcLys-PABC-VC-Aur0101
A19371-25AcLys-PABC-VC-Aur0101 25mg
A19371-5AcLys-PABC-VC-Aur0101 5mg
A19371-50AcLys-PABC-VC-Aur0101 50mg
A19371-10AcLys-PABC-VC-Aur0101 10mg
A19371-1AcLys-PABC-VC-Aur0101 1mg
HY-48668AcLys-PABC-VC-Aur0101 intermediate-1
HY-128955-01MC-VC-PABC-Aur0101
A13336-10MC-VC-PABC-Aur0101 10mg
A13336-50MC-VC-PABC-Aur0101 50mg

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