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DA-PROTAC

CAT: 0804-HY-147373Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-147373Size:1 Each
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Description
DA-PROTAC is a potent PROTAC degrader of copper ion-transport proteins Atox1 and CCS. DA-PROTAC can bind both Atox1 and CCS proteins, and the complex can be bound to E3 ligase, leading to increased levels of ubiquitination of Atox1 and CCS and degradation of Atox1 and CCS proteins via the proteasome pathway. DA-PROTAC can be used for triple negative breast cancer research[1].
CAS Number
2488660-12-2
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Ligands for E3 Ligase; PROTACs
Type
Reference compound
Related Pathways
PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/da-protac.html
Solubility
10 mM in DMSO
Smiles
O=C(N1[C@@H](C[C@H](C1)O)C(NCC2=CC=C(C3=C(N=CS3)C)C=C2)=O)C(C(C)(C)C)NC(COCCCOCC(NC4=C(C(NC5=C(C=C(C=C5F)F)Br)=O)SC6=C4C=C(CCC7)C7=N6)=O)=O
Molecular Formula
C46H50BrF2N7O8S2
Molecular Weight
1010.96
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
References & Citations
[1]Zhao Yicheng, et al. Small-molecule inhibitor for degrading copper ion transporter Atox1 and CCS and application thereof. CN111471054A.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Von Hippel-Lindau (VHL)

Chemical Information

DA-Protac
CAS Number2488660-12-2
PubChem CID164886616
IUPAC NameN-(2-bromo-4,6-difluorophenyl)-6-[[2-[3-[2-[[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]-2-oxoethoxy]propoxy]acetyl]amino]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
Molecular FormulaC46H50BrF2N7O8S2
Molecular Weight1011.0
XLogP6.9
Topological Polar Surface Area258
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count18
Heavy Atom Count66
Formal Charge0
Complexity1700
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)C(C(C)(C)C)NC(=O)COCCCOCC(=O)NC4=C(SC5=C4C=C6CCCC6=N5)C(=O)NC7=C(C=C(C=C7Br)F)F)O
InChI
InChI=1S/C46H50BrF2N7O8S2/c1-24-39(65-23-51-24)26-11-9-25(10-12-26)19-50-42(60)34-18-29(57)20-56(34)45(62)41(46(2,3)4)54-36(59)22-64-14-6-13-63-21-35(58)53-37-30-15-27-7-5-8-33(27)52-44(30)66-40(37)43(61)55-38-31(47)16-28(48)17-32(38)49/h9-12,15-17,23,29,34,41,57H,5-8,13-14,18-22H2,1-4H3,(H,50,60)(H,53,58)(H,54,59)(H,55,61)/t29-,34+,41?/m1/s1
InChIKey
JOTYHUMJYRIDFR-NXQMYTAISA-N
Chemical Structure
2D Structure
2D structure of DA-Protac
CAS: 2488660-12-2
CID: 164886616
Formula: C46H50BrF2N7O8S2
MW: 1011.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1011.0
XLogP36.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count18
Exact Mass1009.23137
Monoisotopic Mass1009.23137
Topological Polar Surface Area258 Ų
Heavy Atom Count66
Formal Charge0
Complexity1700
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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