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PROTAC SMARCA2 degrader-23

CAT: 0804-HY-169274Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-169274Size:1 Each
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Description
PROTAC SMARCA2 degrader-23 (Example 1) is a potent and selective PROTAC SMARCA2 degrader, with a DC50 of [1].
CAS Number
2892523-67-8
UNSPSC
12352005
Target
Epigenetic Reader Domain; PROTACs
Type
Reference compound
Related Pathways
Epigenetics; PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/protac-smarca2-degrader-23.html
Smiles
O=C([C@@H](C1=CC(OCCN2CC(N3CCC4(C5=CC(C6=CC=CC=C6O)=NN=C5NC4)CC3)CC2)=NO1)C(C)C)N7C[C@H](O)C[C@H]7C(N[C@@H](C)C8=CC=C(C9=C(C)N=CS9)C=C8)=O
Molecular Formula
C47H57N9O6S
Molecular Weight
876.08
References & Citations
[1]Lu L, et, al. Brm targeting compounds and associated methods of use. WO2023287787A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

PROTAC SMARCA2 degrader-23
CAS Number2892523-67-8
PubChem CID166478081
IUPAC Name(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)spiro[6,7-dihydropyrrolo[2,3-c]pyridazine-5,4'-piperidine]-1'-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
Molecular FormulaC47H57N9O6S
Molecular Weight876.1
XLogP5.2
Topological Polar Surface Area211
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Heavy Atom Count63
Formal Charge0
Complexity1540
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](C4=CC(=NO4)OCCN5CCC(C5)N6CCC7(CC6)CNC8=NN=C(C=C78)C9=CC=CC=C9O)C(C)C)O
InChI
InChI=1S/C47H57N9O6S/c1-28(2)42(46(60)56-25-34(57)21-38(56)45(59)50-29(3)31-9-11-32(12-10-31)43-30(4)49-27-63-43)40-23-41(53-62-40)61-20-19-54-16-13-33(24-54)55-17-14-47(15-18-55)26-48-44-36(47)22-37(51-52-44)35-7-5-6-8-39(35)58/h5-12,22-23,27-29,33-34,38,42,57-58H,13-21,24-26H2,1-4H3,(H,48,52)(H,50,59)/t29-,33?,34+,38-,42+/m0/s1
InChIKey
GULGDLDJVRFOFN-TVPGWKQSSA-N
Chemical Structure
2D Structure
2D structure of PROTAC SMARCA2 degrader-23
CAS: 2892523-67-8
CID: 166478081
Formula: C47H57N9O6S
MW: 876.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight876.1
XLogP35.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Exact Mass875.41525175
Monoisotopic Mass875.41525175
Topological Polar Surface Area211 Ų
Heavy Atom Count63
Formal Charge0
Complexity1540
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
GTR19239613-01PROTAC SMARCA2 degrader-23
GTR19238679-01PROTAC SMARCA2/4-degrader-23
T208247-01PROTAC SMARCA2 degrader-1
T201019-01PROTAC SMARCA2 degrader-25
T200976-01PROTAC SMARCA2 degrader-24
T200853-01PROTAC SMARCA2 degrader-31
T200758-01PROTAC SMARCA2 degrader-14
T89261-01PROTAC SMARCA2 degrader-7
T81376-01PROTAC SMARCA2 degrader-2
GTR19238850-01PROTAC SMARCA2 degrader-17

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