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PROTAC SMARCA2/4-degrader-7

CAT: 0013-GTR19238822-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19238822-01Size:50 mg
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Description
Compound I-439 (SMARCA2/4-degrader-7) is a potent PROTAC molecule that effectively degrades SMARCA2 and SMARCA4 proteins. In A549 cells, it achieves over 90% degradation (Dmax%) with DC50 values below 100 nM within 24 hours, making it a valuable tool for probing SWI/SNF complex function in cancer research.
CAS Number
2568277-89-2
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
N (C (=O) [C@H]1N (C ([C@@H] (NC (=O) [C@@H]2CC[C@H] (CC2) C=3C=NC (=NC3) N4C5CN (CC4CC5) C=6C=C (N=NC6N) C7=C (O) C=CC=C7) C (C) (C) C) =O) C[C@H] (O) C1) C8 (CC8) C9=CC=C (C=C9) C%10=C (C) N=CS%10
Molecular Formula
C51H61N11O5S
Molecular Weight
940.17
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

PROTAC SMARCA2/4-degrader-7
CAS Number2568277-89-2
PubChem CID155405142
IUPAC Name(2S,4R)-1-[(2S)-2-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide
Molecular FormulaC51H61N11O5S
Molecular Weight940.2
XLogP5.8
Topological Polar Surface Area244
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count12
Heavy Atom Count68
Formal Charge0
Complexity1750
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)C3(CC3)NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@H](C(C)(C)C)NC(=O)C5CCC(CC5)C6=CN=C(N=C6)N7C8CCC7CN(C8)C9=CC(=NN=C9N)C1=CC=CC=C1O)O
InChI
InChI=1S/C51H61N11O5S/c1-29-43(68-28-55-29)31-13-15-34(16-14-31)51(19-20-51)57-47(66)41-21-37(63)27-61(41)48(67)44(50(2,3)4)56-46(65)32-11-9-30(10-12-32)33-23-53-49(54-24-33)62-35-17-18-36(62)26-60(25-35)40-22-39(58-59-45(40)52)38-7-5-6-8-42(38)64/h5-8,13-16,22-24,28,30,32,35-37,41,44,63-64H,9-12,17-21,25-27H2,1-4H3,(H2,52,59)(H,56,65)(H,57,66)/t30?,32?,35?,36?,37-,41+,44-/m1/s1
InChIKey
IIPHCIMKYYJIFI-AJWXKEMNSA-N
Chemical Structure
2D Structure
2D structure of PROTAC SMARCA2/4-degrader-7
CAS: 2568277-89-2
CID: 155405142
Formula: C51H61N11O5S
MW: 940.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight940.2
XLogP35.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count12
Exact Mass939.45778526
Monoisotopic Mass939.45778526
Topological Polar Surface Area244 Ų
Heavy Atom Count68
Formal Charge0
Complexity1750
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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