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Ub4ix

CAT: 0931-TP2873-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TP2873-02Size:50 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2396736-46-0
Target
Proteasome, Apoptosis, DUB
Related Pathways
DNA Damage/DNA Repair, Apoptosis, Ubiquitination, Proteases/Proteasome, Cell Cycle/Checkpoint
Bioactivity
Ub4ix, a DUB/26S proteasome inhibitor, safeguards K48-linked Ub chains against cleavage by deubiquitinating enzymes (DUBs) and inhibits the proteasomal degradation of Ub-tagged proteins. Additionally, it diminishes the viability of Hela cells and triggers apoptosis, exhibiting an IC 50 value of 1.6 μM.
Smiles
C(C=1C=2C(NC1)=CC=CC2)[C@@H]3NC(=O)[C@H](CC=4C=5C(NC4)=CC=CC5)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC6=CC=C(O)C=C6)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC=7C=8C(NC7)=CC=CC8)NC(=O)CSC[C@@H](C(NCC(N)=O)=O)NC(=O)[C@]([C@H](CC)C)(NC3=O)[H]
Molecular Formula
C84H106N18O23S
Molecular Weight
1767.91
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ac(1)-D-Trp-Leu-Tyr-Leu-Asp-Asp-Ser-Gly-Asp-Trp-Trp-Ile-Cys(1)-Gly-NH2
CAS Number2396736-46-0
PubChem CID172638602
IUPAC Name2-[(3R,6S,9S,12S,15S,21S,24S,27S,30S,33S,36S,39R)-3-[(2-amino-2-oxoethyl)carbamoyl]-6-[(2S)-butan-2-yl]-24,27-bis(carboxymethyl)-21-(hydroxymethyl)-33-[(4-hydroxyphenyl)methyl]-9,12,39-tris(1H-indol-3-ylmethyl)-30,36-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]acetic acid
Molecular FormulaC84H106N18O23S
Molecular Weight1767.9
XLogP2.1
Topological Polar Surface Area676
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count24
Rotatable Bond Count24
Heavy Atom Count126
Formal Charge0
Complexity3840
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@@H](CSCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32)CC4=CNC5=CC=CC=C54)CC(=O)O)CO)CC(=O)O)CC(=O)O)CC(C)C)CC6=CC=C(C=C6)O)CC(C)C)CC7=CNC8=CC=CC=C87)C(=O)NCC(=O)N
InChI
InChI=1S/C84H106N18O23S/c1-7-43(6)72-84(125)101-65(74(115)89-36-66(85)105)39-126-40-68(107)92-58(27-45-33-86-52-17-11-8-14-49(45)52)78(119)94-55(24-41(2)3)75(116)95-57(26-44-20-22-48(104)23-21-44)77(118)93-56(25-42(4)5)76(117)98-62(31-70(110)111)81(122)99-63(32-71(112)113)82(123)100-64(38-103)73(114)90-37-67(106)91-61(30-69(108)109)80(121)96-59(28-46-34-87-53-18-12-9-15-50(46)53)79(120)97-60(83(124)102-72)29-47-35-88-54-19-13-10-16-51(47)54/h8-23,33-35,41-43,55-65,72,86-88,103-104H,7,24-32,36-40H2,1-6H3,(H2,85,105)(H,89,115)(H,90,114)(H,91,106)(H,92,107)(H,93,118)(H,94,119)(H,95,116)(H,96,121)(H,97,120)(H,98,117)(H,99,122)(H,100,123)(H,101,125)(H,102,124)(H,108,109)(H,110,111)(H,112,113)/t43-,55-,56-,57-,58+,59-,60-,61-,62-,63-,64-,65-,72-/m0/s1
InChIKey
YJXMJZDKFPZVBL-BSZGTXCISA-N
Chemical Structure
2D Structure
2D structure of Ac(1)-D-Trp-Leu-Tyr-Leu-Asp-Asp-Ser-Gly-Asp-Trp-Trp-Ile-Cys(1)-Gly-NH2
CAS: 2396736-46-0
CID: 172638602
Formula: C84H106N18O23S
MW: 1767.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1767.9
XLogP32.1
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count24
Rotatable Bond Count24
Exact Mass1766.73989287
Monoisotopic Mass1766.73989287
Topological Polar Surface Area676 Ų
Heavy Atom Count126
Formal Charge0
Complexity3840
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
CRB1001380-01Ub4ix
CRB1001380-01Ub4ix - (Peptide)

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