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PROTAC SMARCA2 degrader-6

CAT: 0804-HY-159450Size: 1 EachDry Ice: NoHazardous: No
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Description
PROTAC SMARCA2 degrader-6 (compound I-427) is a PROTAC degrader targeting SMARCA2; it degrades SMARCA2 proteins in A549 cells with an DC50 90 after 24 h of treatment[1].
CAS Number
2568523-72-6
UNSPSC
12352005
Target
PROTACs
Type
Reference compound
Related Pathways
PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/protac-smarca2-degrader-6.html
Smiles
O=C([C@H]1N(C[C@H](O)C1)C([C@@H](NC([C@H]2C[C@]3(C[C@H](CN4CCC(CC4)C5=CN=C(N6C7CN(CC6CC7)C8=C(N)N=NC(C9=CC=CC=C9O)=C8)N=C5)C3)C2)=O)C(C)(C)C)=O)NCC%10=CC=C(C%11=C(C)N=CS%11)C=C%10
Molecular Formula
C56H70N12O5S
Molecular Weight
1023.30
References & Citations
[1]Preparation of heterocyclic compounds as SMARCA degraders and uses thereof. World Intellectual Property Organization, WO2020251971 A1 2020-12-17.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

1-[2-[[6-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]methyl]spiro[3.3]heptane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CAS Number2568523-72-6
PubChem CID172652573
IUPAC Name1-[2-[[6-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]methyl]spiro[3.3]heptane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC56H70N12O5S
Molecular Weight1023.3
XLogP5.7
Topological Polar Surface Area247
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count14
Heavy Atom Count74
Formal Charge0
Complexity1910
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4CC5(C4)CC(C5)CN6CCC(CC6)C7=CN=C(N=C7)N8C9CCC8CN(C9)C1=CC(=NN=C1N)C1=CC=CC=C1O)O
InChI
InChI=1S/C56H70N12O5S/c1-33-48(74-32-61-33)37-11-9-34(10-12-37)25-58-52(72)46-19-42(69)31-67(46)53(73)49(55(2,3)4)62-51(71)38-23-56(24-38)21-35(22-56)28-65-17-15-36(16-18-65)39-26-59-54(60-27-39)68-40-13-14-41(68)30-66(29-40)45-20-44(63-64-50(45)57)43-7-5-6-8-47(43)70/h5-12,20,26-27,32,35-36,38,40-42,46,49,69-70H,13-19,21-25,28-31H2,1-4H3,(H2,57,64)(H,58,72)(H,62,71)
InChIKey
UEPPXXSTXCINPY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-[2-[[6-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]methyl]spiro[3.3]heptane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CAS: 2568523-72-6
CID: 172652573
Formula: C56H70N12O5S
MW: 1023.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1023.3
XLogP35.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count14
Exact Mass1022.53128455
Monoisotopic Mass1022.53128455
Topological Polar Surface Area247 Ų
Heavy Atom Count74
Formal Charge0
Complexity1910
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
T200423-01PROTAC SMARCA2 degrader-6
T89231-01PROTAC SMARCA2/4-degrader-6
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T200853-01PROTAC SMARCA2 degrader-31
T200758-01PROTAC SMARCA2 degrader-14
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