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PROTAC BRM degrader-1

CAT: 0931-T87261-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T87261-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2378051-80-8
Target
PROTACs, Epigenetic Reader Domain
Related Pathways
PROTAC, Chromatin/Epigenetic
Bioactivity
PROTAC BRM degrader-1 (compound 17) serves as a PROTAC-based degrader targeting both BRM and BRG1, exhibiting DC50 values of 93 pM and 4.9 nM, respectively [1].
Smiles
O(C1=CC(N2C3CN(CC2CC3)C=4C=C(N=NC4N)C5=C(O)C=CC=C5)=CC=N1)[C@@H]6C[C@@H](OC7CCN(CCOC=8C=C([C@H](C(=O)N9[C@H](C(N[C@@H](C)C%10=CC=C(C=C%10)C=%11SC=NC%11C)=O)C[C@@H](O)C9)C(C)C)ON8)CC7)C6
Molecular Formula
C57H69N11O8S
Molecular Weight
1068.29
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PROTAC BRM degrader-1
CAS Number2378051-80-8
PubChem CID139545807
IUPAC Name(2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
Molecular FormulaC57H69N11O8S
Molecular Weight1068.3
XLogP6.6
Topological Polar Surface Area259
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count18
Rotatable Bond Count18
Heavy Atom Count77
Formal Charge0
Complexity1900
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)OC6CC(C6)OC7=NC=CC(=C7)N8C9CCC8CN(C9)C1=CC(=NN=C1N)C1=CC=CC=C1O)C(C)C)O
InChI
InChI=1S/C57H69N11O8S/c1-33(2)53(57(72)67-31-41(69)24-48(67)56(71)61-34(3)36-9-11-37(12-10-36)54-35(4)60-32-77-54)50-28-52(64-76-50)73-22-21-65-19-16-42(17-20-65)74-43-25-44(26-43)75-51-23-38(15-18-59-51)68-39-13-14-40(68)30-66(29-39)47-27-46(62-63-55(47)58)45-7-5-6-8-49(45)70/h5-12,15,18,23,27-28,32-34,39-44,48,53,69-70H,13-14,16-17,19-22,24-26,29-31H2,1-4H3,(H2,58,63)(H,61,71)/t34-,39?,40?,41+,43?,44?,48-,53+/m0/s1
InChIKey
MOMWKZXTQZEWBK-CGYNUHHGSA-N
Chemical Structure
2D Structure
2D structure of PROTAC BRM degrader-1
CAS: 2378051-80-8
CID: 139545807
Formula: C57H69N11O8S
MW: 1068.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1068.3
XLogP36.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count18
Rotatable Bond Count18
Exact Mass1067.50512938
Monoisotopic Mass1067.50512938
Topological Polar Surface Area259 Ų
Heavy Atom Count77
Formal Charge0
Complexity1900
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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