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PROTAC SMARCA2/4-degrader-16

CAT: 0013-GTR19238660-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19238660-01Size:10 mg
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Description
PROTAC SMARCA2/4-degrader-16 (I-337) is a potent, cell-permeable small molecule that induces rapid and profound degradation of SMARCA2 and SMARCA4 bromodomain proteins. It demonstrates high efficacy in cellular models (DC50 90% in A549 cells) and is a critical chemical probe for studying chromatin remodeling in cancer research, both in vitro and in vivo.
CAS Number
2568273-64-1
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
NC1=C (N2CC3N (C (C2) CC3) C=4N=CC (=CN4) [C@H]5CC[C@H] (C (N[C@H] (C (=O) N6[C@H] (C (NCC7=CC=C (C=C7) C8=C (C) N=CS8) =O) C[C@@H] (O) C6) C (C) (C) C) =O) CC5) C=C (N=N1) C9=C (O) C=CC=C9
Molecular Formula
C49H59N11O5S
Molecular Weight
914.13
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

PROTAC SMARCA2/4-degrader-16
CAS Number2568273-64-1
PubChem CID155390878
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-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC49H59N11O5S
Molecular Weight914.1
XLogP5.4
Topological Polar Surface Area244
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count12
Heavy Atom Count66
Formal Charge0
Complexity1640
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4CCC(CC4)C5=CN=C(N=C5)N6C7CCC6CN(C7)C8=CC(=NN=C8N)C9=CC=CC=C9O)O
InChI
InChI=1S/C49H59N11O5S/c1-28-42(66-27-54-28)31-11-9-29(10-12-31)21-51-46(64)40-19-36(61)26-59(40)47(65)43(49(2,3)4)55-45(63)32-15-13-30(14-16-32)33-22-52-48(53-23-33)60-34-17-18-35(60)25-58(24-34)39-20-38(56-57-44(39)50)37-7-5-6-8-41(37)62/h5-12,20,22-23,27,30,32,34-36,40,43,61-62H,13-19,21,24-26H2,1-4H3,(H2,50,57)(H,51,64)(H,55,63)/t30?,32?,34?,35?,36-,40+,43-/m1/s1
InChIKey
SJPLQGPNFYKWGD-BKYHXXMZSA-N
Chemical Structure
2D Structure
2D structure of PROTAC SMARCA2/4-degrader-16
CAS: 2568273-64-1
CID: 155390878
Formula: C49H59N11O5S
MW: 914.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight914.1
XLogP35.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count12
Exact Mass913.44213520
Monoisotopic Mass913.44213520
Topological Polar Surface Area244 Ų
Heavy Atom Count66
Formal Charge0
Complexity1640
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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Alternative Products

CatalogName
HY-163869PROTAC SMARCA2/4-degrader-16
HY-162742PROTAC SMARCA2 degrader-16
T89436-01PROTAC SMARCA2 degrader-4
HY-159455PROTAC SMARCA2/4-degrader-4
HY-159461PROTAC SMARCA2/4-degrader-9
HY-162744PROTAC SMARCA2/4-degrader-31
T200532-01PROTAC SMARCA2/4-degrader-2
T89900-01PROTAC SMARCA2/4-degrader-27
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