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PROTAC SMARCA2/4-degrader-20

CAT: 0013-GTR19238375-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19238375-01Size:50 mg
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Description
PROTAC SMARCA2/4-degrader-20 (I-405) is a potent, cell-permeable degrader of the SWI/SNF catalytic subunits SMARCA2 and SMARCA4. It demonstrates sub-100 nM DC50 for SMARCA2 degradation in MV411 and A549 cells, enabling functional studies in oncology and epigenetics research both in vitro and in vivo.
CAS Number
2568277-38-1
Field of Research
Neuroscience
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=C (OC (F) (F) F) C=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
C50H58F3N11O6S
Molecular Weight
998.13
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

PROTAC SMARCA2/4-degrader-20
CAS Number2568277-38-1
PubChem CID155405124
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)-2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC50H58F3N11O6S
Molecular Weight998.1
XLogP6.6
Topological Polar Surface Area253
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count18
Rotatable Bond Count13
Heavy Atom Count71
Formal Charge0
Complexity1810
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)OC(F)(F)F
InChI
InChI=1S/C50H58F3N11O6S/c1-27-42(71-26-58-27)30-13-14-31(41(17-30)70-50(51,52)53)20-55-46(68)39-18-35(65)25-63(39)47(69)43(49(2,3)4)59-45(67)29-11-9-28(10-12-29)32-21-56-48(57-22-32)64-33-15-16-34(64)24-62(23-33)38-19-37(60-61-44(38)54)36-7-5-6-8-40(36)66/h5-8,13-14,17,19,21-22,26,28-29,33-35,39,43,65-66H,9-12,15-16,18,20,23-25H2,1-4H3,(H2,54,61)(H,55,68)(H,59,67)/t28?,29?,33?,34?,35-,39+,43-/m1/s1
InChIKey
KBVRAYQZLVPLBI-HKFZTHMBSA-N
Chemical Structure
2D Structure
2D structure of PROTAC SMARCA2/4-degrader-20
CAS: 2568277-38-1
CID: 155405124
Formula: C50H58F3N11O6S
MW: 998.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight998.1
XLogP36.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count18
Rotatable Bond Count13
Exact Mass997.42443427
Monoisotopic Mass997.42443427
Topological Polar Surface Area253 Ų
Heavy Atom Count71
Formal Charge0
Complexity1810
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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HY-163873PROTAC SMARCA2/4-degrader-20
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