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MS6105

CAT: 0931-T81747-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T81747-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2891709-58-1
Target
PROTACs
Related Pathways
PROTAC
Bioactivity
MS6105 is a chimeric LDH protein hydrolysis-targeted PROTAC that degrades LDHA and LDHB efficiently, with its activity contingent on both time and the ubiquitin-proteasome system, exhibiting anticancer properties [1]. Additionally, as a click chemistry reagent possessing an Alkyne group, MS6105 can partake in copper-catalyzed azide-alkyne cycloaddition (CuAAc) reactions with Azide-bearing molecules.
Smiles
C(C1=C(CC2CC2)N(N=C1C3=CC(C#CCCCCNC(CCCCCCCCCCCC(N[C@H](C(=O)N4[C@H](C(NCC5=CC=C(C=C5)C6=C(C)N=CS6)=O)C[C@@H](O)C4)C(C)(C)C)=O)=O)=CC=C3)C7=NC(C(O)=O)=CS7)C8=CC=C(S(N)(=O)=O)C=C8
Molecular Formula
C65H81N9O9S3
Molecular Weight
1228.59
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-[5-(cyclopropylmethyl)-3-[3-[6-[[13-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-13-oxotridecanoyl]amino]hex-1-ynyl]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CAS Number2891709-58-1
PubChem CID166642429
IUPAC Name2-[5-(cyclopropylmethyl)-3-[3-[6-[[13-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-13-oxotridecanoyl]amino]hex-1-ynyl]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
Molecular FormulaC65H81N9O9S3
Molecular Weight1228.6
XLogP11.8
Topological Polar Surface Area334
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count32
Heavy Atom Count86
Formal Charge0
Complexity2380
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCCCCCC(=O)NCCCCC#CC4=CC(=CC=C4)C5=NN(C(=C5CC6=CC=C(C=C6)S(=O)(=O)N)CC7CC7)C8=NC(=CS8)C(=O)O)O
InChI
InChI=1S/C65H81N9O9S3/c1-43-59(85-42-69-43)48-30-26-47(27-31-48)39-68-61(78)55-38-50(75)40-73(55)62(79)60(65(2,3)4)71-57(77)23-16-11-9-7-5-6-8-10-15-22-56(76)67-34-17-13-12-14-19-44-20-18-21-49(35-44)58-52(36-45-28-32-51(33-29-45)86(66,82)83)54(37-46-24-25-46)74(72-58)64-70-53(41-84-64)63(80)81/h18,20-21,26-33,35,41-42,46,50,55,60,75H,5-13,15-17,22-25,34,36-40H2,1-4H3,(H,67,76)(H,68,78)(H,71,77)(H,80,81)(H2,66,82,83)/t50-,55+,60-/m1/s1
InChIKey
APEYSKGQWJKJAZ-LCLGPXMOSA-N
Chemical Structure
2D Structure
2D structure of 2-[5-(cyclopropylmethyl)-3-[3-[6-[[13-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-13-oxotridecanoyl]amino]hex-1-ynyl]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CAS: 2891709-58-1
CID: 166642429
Formula: C65H81N9O9S3
MW: 1228.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1228.6
XLogP311.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count32
Exact Mass1227.53193872
Monoisotopic Mass1227.53193872
Topological Polar Surface Area334 Ų
Heavy Atom Count86
Formal Charge0
Complexity2380
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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