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PROTAC SMARCA2/4-degrader-18

CAT: 0013-GTR19237753-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19237753-01Size:50 mg
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Description
PROTAC SMARCA2/4-degrader-18 (I-348) is a potent, cell-permeable degrader of the SWI/SNF catalytic subunits SMARCA2 and SMARCA4, demonstrating DC50 values below 100 nM in A549 and MV411 cell lines. This tool compound is valuable for probing SWI/SNF complex function in cancer biology and targeted protein degradation research, both in vitro and in vivo.
CAS Number
2568276-91-3
Field of Research
Neuroscience
Smiles
NC1=C (N2CC3N (C (C2) CC3) C=4N=CC (=CN4) C5CCN (CC6=CC=C (C (N[C@H] (C (=O) N7[C@H] (C (NCC8=CC=C (C=C8) C9=C (C) N=CS9) =O) C[C@@H] (O) C7) [C@] (C) (C) C) =O) C=C6) CC5) C=C (N=N1) C%10=C (O) C=CC=C%10
Molecular Formula
C55H64N12O5S
Molecular Weight
1005.24
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

PROTAC SMARCA2/4-degrader-18
CAS Number2568276-91-3
PubChem CID167386852
IUPAC Name(2S,4R)-1-[(2S)-2-[[4-[[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]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC55H64N12O5S
Molecular Weight1005.2
XLogP5.9
Topological Polar Surface Area247
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count14
Heavy Atom Count73
Formal Charge0
Complexity1820
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)C4=CC=C(C=C4)CN5CCC(CC5)C6=CN=C(N=C6)N7C8CCC7CN(C8)C9=CC(=NN=C9N)C1=CC=CC=C1O)O
InChI
InChI=1S/C55H64N12O5S/c1-33-48(73-32-60-33)37-13-9-34(10-14-37)25-57-52(71)46-23-42(68)31-66(46)53(72)49(55(2,3)4)61-51(70)38-15-11-35(12-16-38)28-64-21-19-36(20-22-64)39-26-58-54(59-27-39)67-40-17-18-41(67)30-65(29-40)45-24-44(62-63-50(45)56)43-7-5-6-8-47(43)69/h5-16,24,26-27,32,36,40-42,46,49,68-69H,17-23,25,28-31H2,1-4H3,(H2,56,63)(H,57,71)(H,61,70)/t40?,41?,42-,46+,49-/m1/s1
InChIKey
KJFUXRATVDHAPS-QRDMRLQQSA-N
Chemical Structure
2D Structure
2D structure of PROTAC SMARCA2/4-degrader-18
CAS: 2568276-91-3
CID: 167386852
Formula: C55H64N12O5S
MW: 1005.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1005.2
XLogP35.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count14
Exact Mass1004.48433436
Monoisotopic Mass1004.48433436
Topological Polar Surface Area247 Ų
Heavy Atom Count73
Formal Charge0
Complexity1820
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

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T89590-01PROTAC SMARCA2/4-degrader-18
HY-169269PROTAC SMARCA2 degrader-18
T89436-01PROTAC SMARCA2 degrader-4
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