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PROTAC SMARCA2 degrader-1

CAT: 0804-HY-153424Size: 1 EachDry Ice: NoHazardous: No
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Description
PROTAC SMARCA2 degrader-1 (compound ex7) is a BRM2 (SMARCA2) degrader (DC50target protein ligand-linker conjugate[1].
CAS Number
2892523-73-6
UNSPSC
12352005
Target
Target Protein Ligand-Linker Conjugates
Type
Reference compound
Related Pathways
PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/protac-smarca2-degrader-1.html
Solubility
10 mM in DMSO
Smiles
OC(C=CC=C1)=C1C2=NN=C(NC3)C(NC3(CCC4)CN4CC5CCN(CC5)CCOC6=NOC([C@@H](C(C)C)C(N7[C@@H](C[C@H](C7)O)C(N[C@H](C8=CC=C(C9=C(C)N=CS9)C=C8)C)=O)=O)=C6)=C2
Molecular Formula
C49H62N10O6S
Molecular Weight
919.14
References & Citations
[1]Lu Liang, et al. Preparation of pyridazine derivatives as BRM targeting compounds and E3 ubiquitin ligase binding agents for the treatment of cancers. World Intellectual Property Organization, WO2023287787 A1 2023-01-19.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

PROTAC SMARCA2 degrader-1
CAS Number2892523-73-6
PubChem CID168355640
IUPAC Name(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[4-[[3-(2-hydroxyphenyl)spiro[7,8-dihydro-5H-pyrazino[2,3-c]pyridazine-6,3'-piperidine]-1'-yl]methyl]piperidin-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 FormulaC49H62N10O6S
Molecular Weight919.1
XLogP5.5
Topological Polar Surface Area223
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count14
Heavy Atom Count66
Formal Charge0
Complexity1590
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(CC5)CN6CCCC7(C6)CNC8=NN=C(C=C8N7)C9=CC=CC=C9O)C(C)C)O
InChI
InChI=1S/C49H62N10O6S/c1-30(2)44(48(63)59-26-36(60)22-40(59)47(62)52-31(3)34-10-12-35(13-11-34)45-32(4)51-29-66-45)42-24-43(56-65-42)64-21-20-57-18-14-33(15-19-57)25-58-17-7-16-49(28-58)27-50-46-39(53-49)23-38(54-55-46)37-8-5-6-9-41(37)61/h5-6,8-13,23-24,29-31,33,36,40,44,53,60-61H,7,14-22,25-28H2,1-4H3,(H,50,55)(H,52,62)/t31-,36+,40-,44+,49?/m0/s1
InChIKey
NKQRBRMWJGNDDP-VTHQTLKFSA-N
Chemical Structure
2D Structure
2D structure of PROTAC SMARCA2 degrader-1
CAS: 2892523-73-6
CID: 168355640
Formula: C49H62N10O6S
MW: 919.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight919.1
XLogP35.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count14
Exact Mass918.45745091
Monoisotopic Mass918.45745091
Topological Polar Surface Area223 Ų
Heavy Atom Count66
Formal Charge0
Complexity1590
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
T208247-01PROTAC SMARCA2 degrader-1
GTR19238665-01PROTAC SMARCA2/4-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
GTR19239613-01PROTAC SMARCA2 degrader-23
GTR19238850-01PROTAC SMARCA2 degrader-17

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