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DA-PROTAC

CAT: 0013-GTR19218046-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19218046-01Size:5 mg
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Description
DA-PROTAC is a bifunctional molecule that induces the degradation of the copper chaperones Atox1 and CCS by recruiting an E3 ligase, leading to their ubiquitination and proteasomal clearance. It is a research tool used in cellular models to study copper homeostasis and its role in diseases such as triple-negative breast cancer.
CAS Number
2488660-12-2
Field of Research
Pharmacology & Drug Discovery
Smiles
N (C (COCCCOCC (NC (C (=O) N1[C@H] (C (NCC2=CC=C (C=C2) C3=C (C) N=CS3) =O) C[C@@H] (O) C1) C (C) (C) C) =O) =O) C=4C5=C (SC4C (NC6=C (Br) C=C (F) C=C6F) =O) N=C7C (=C5) CCC7
Molecular Formula
C46H50BrF2N7O8S2
Molecular Weight
1010.96
Storage Conditions
-20°C
Notes
For research use only.

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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