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PROTAC SMARCA2/4-degrader-4

CAT: 0931-T88895-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T88895-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2568523-81-7
Bioactivity
PROTAC SMARCA2/4-degrader-4 (Compound I-434) is a PROTAC degrader targeting the catalytic subunits SMARCA2 and SMARCA4 of the SWI/SNF complex. It efficiently degrades SMARCA2 in MV411 and A549 cell lines with a DC50 of less than 100 nM and degrades SMARCA4 in MV411 cells, also with a DC50 of less than 100 nM.
Smiles
O=C(NCC=1C=CC(=CC1)C=2SC=NC2C)C3N(C(=O)C(NC(=O)C4CC5(C4)CC(C6=CC=C(C=C6)CN7CCC(CN8N=CC(=C8)C=9C=C(N=NC9N)C=%10C=CC=CC%10O)CC7)C5)C(C)(C)C)CC(O)C3
Molecular Formula
C56H66N10O5S
Molecular Weight
991.25
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-[2-[[6-[4-[[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]phenyl]spiro[3.3]heptane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CAS Number2568523-81-7
PubChem CID172653139
IUPAC Name1-[2-[[6-[4-[[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]phenyl]spiro[3.3]heptane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC56H66N10O5S
Molecular Weight991.3
XLogP6.5
Topological Polar Surface Area233
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Heavy Atom Count72
Formal Charge0
Complexity1820
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4CC5(C4)CC(C5)C6=CC=C(C=C6)CN7CCC(CC7)CN8C=C(C=N8)C9=CC(=NN=C9N)C1=CC=CC=C1O)O
InChI
InChI=1S/C56H66N10O5S/c1-34-49(72-33-59-34)39-15-9-35(10-16-39)27-58-53(70)47-21-43(67)32-66(47)54(71)50(55(2,3)4)61-52(69)41-25-56(26-41)23-40(24-56)38-13-11-36(12-14-38)29-64-19-17-37(18-20-64)30-65-31-42(28-60-65)45-22-46(62-63-51(45)57)44-7-5-6-8-48(44)68/h5-16,22,28,31,33,37,40-41,43,47,50,67-68H,17-21,23-27,29-30,32H2,1-4H3,(H2,57,63)(H,58,70)(H,61,69)
InChIKey
UOTKDTAYBHIJCC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-[2-[[6-[4-[[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]phenyl]spiro[3.3]heptane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CAS: 2568523-81-7
CID: 172653139
Formula: C56H66N10O5S
MW: 991.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight991.3
XLogP36.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Exact Mass990.49383642
Monoisotopic Mass990.49383642
Topological Polar Surface Area233 Ų
Heavy Atom Count72
Formal Charge0
Complexity1820
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
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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GTR19237905-01PROTAC SMARCA2 degrader-4
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