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KL 465

CAT: 0013-GTR19257935Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19257935Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
KL 465 is a degrader of MAGE-A3. The degradation of MAGE-A3 caused by KL 465 leads to reduced viability of cancer cells, and this effect is dependent on the VHL protein.
CAS Number
3057446-82-6
Field of Research
Pharmacology & Drug Discovery
Smiles
C (C=1C=C (C2=C3C (=CC=C2) NN=C3) C=CC1OCCOCCOC4=C (CNC (=O) [C@H]5N (C ([C@H] (C (C) C) N6C (=O) C=7C (C6) =CC=CC7) =O) C[C@H] (O) C5) C=CC (=C4) C8=C (C) N=CS8) N9CCN (C (=O) C%10=CC=CO%10) CC9
Molecular Formula
C56H60N8O9S
Molecular Weight
1021.19
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S,4R)-N-[[2-[2-[2-[2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(1H-indazol-4-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CAS Number3057446-82-6
PubChem CID175667470
IUPAC Name(2S,4R)-N-[[2-[2-[2-[2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(1H-indazol-4-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
Molecular FormulaC56H60N8O9S
Molecular Weight1021.2
XLogP6.2
Topological Polar Surface Area224
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count19
Heavy Atom Count74
Formal Charge0
Complexity1880
SMILES
CC1=C(SC=N1)C2=CC(=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)N4CC5=CC=CC=C5C4=O)O)OCCOCCOC6=C(C=C(C=C6)C7=C8C=NNC8=CC=C7)CN9CCN(CC9)C(=O)C1=CC=CO1
InChI
InChI=1S/C56H60N8O9S/c1-35(2)51(64-32-40-8-4-5-9-44(40)54(64)67)56(69)63-33-42(65)28-47(63)53(66)57-29-39-14-13-38(52-36(3)58-34-74-52)27-50(39)73-25-23-70-22-24-72-48-16-15-37(43-10-6-11-46-45(43)30-59-60-46)26-41(48)31-61-17-19-62(20-18-61)55(68)49-12-7-21-71-49/h4-16,21,26-27,30,34-35,42,47,51,65H,17-20,22-25,28-29,31-33H2,1-3H3,(H,57,66)(H,59,60)/t42-,47+,51+/m1/s1
InChIKey
MQOTXOOWIOCPNH-IYCLWVRSSA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-N-[[2-[2-[2-[2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(1H-indazol-4-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CAS: 3057446-82-6
CID: 175667470
Formula: C56H60N8O9S
MW: 1021.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1021.2
XLogP36.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count19
Exact Mass1020.42039669
Monoisotopic Mass1020.42039669
Topological Polar Surface Area224 Ų
Heavy Atom Count74
Formal Charge0
Complexity1880
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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