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PROTAC SMARCA2/4-degrader-35

CAT: 0013-GTR19239935-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19239935-01Size:25 mg
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Description
PROTAC SMARCA2/4-degrader-35 (Example 43) potently degrades SMARCA2 and SMARCA4 proteins with a DC50 below 2.5 nM. This bifunctional molecule is a valuable chemical probe for investigating chromatin remodeling and oncogenic roles of these ATPases in cancer biology, applicable in both cellular and in vivo research models.
CAS Number
2933253-85-9
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
NC1=NC=2N (C=C (N2) C3=C (O) C=CC=C3) C=C1C4=CN (C[C@@H]5C[C@@H] (OC6CCN (CC7CCN (CC7) C=8C=C ([C@H] (C (=O) N9[C@H] (C (N[C@@H] (C) C%10=CC=C (C=C%10) C%11=CC=NN%11C) =O) C[C@@H] (O) C9) C (C) C) ON8) CC6) C5) N=C4
Molecular Formula
C56H69N13O6
Molecular Weight
1020.23
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

PROTAC SMARCA2/4-degrader-35
CAS Number2933253-85-9
PubChem CID168901896
IUPAC Name(2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[4-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]pyrazol-1-yl]methyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
Molecular FormulaC56H69N13O6
Molecular Weight1020.2
XLogP6.1
Topological Polar Surface Area223
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count16
Heavy Atom Count75
Formal Charge0
Complexity1860
SMILES
C[C@@H](C1=CC=C(C=C1)C2=CC=NN2C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](C4=CC(=NO4)N5CCC(CC5)CN6CCC(CC6)OC7CC(C7)CN8C=C(C=N8)C9=CN1C=C(N=C1N=C9N)C1=CC=CC=C1O)C(C)C)O
InChI
InChI=1S/C56H69N13O6/c1-34(2)52(55(73)69-31-41(70)25-48(69)54(72)60-35(3)38-9-11-39(12-10-38)47-13-18-58-64(47)4)50-26-51(63-75-50)66-21-14-36(15-22-66)28-65-19-16-42(17-20-65)74-43-23-37(24-43)29-68-30-40(27-59-68)45-32-67-33-46(61-56(67)62-53(45)57)44-7-5-6-8-49(44)71/h5-13,18,26-27,30,32-37,41-43,48,52,70-71H,14-17,19-25,28-29,31H2,1-4H3,(H,60,72)(H2,57,61,62)/t35-,37?,41+,43?,48-,52+/m0/s1
InChIKey
SRUPBJDHTMLIED-GZEBDVBCSA-N
Chemical Structure
2D Structure
2D structure of PROTAC SMARCA2/4-degrader-35
CAS: 2933253-85-9
CID: 168901896
Formula: C56H69N13O6
MW: 1020.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1020.2
XLogP36.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count16
Exact Mass1019.54937697
Monoisotopic Mass1019.54937697
Topological Polar Surface Area223 Ų
Heavy Atom Count75
Formal Charge0
Complexity1860
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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T201295-01PROTAC SMARCA2/4-degrader-35
HY-176871PROTAC SMARCA2 degrader-35
T89436-01PROTAC SMARCA2 degrader-4
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T200532-01PROTAC SMARCA2/4-degrader-2
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