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PROTAC SMARCA2/4-degrader-10

CAT: 0931-T89602-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T89602-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2568277-33-6
Bioactivity
PROTACSMARCA2/4-degrader-10 (compound I-399) is an effective SMARCA2 degrader with a DC50 value of less than 100 nM. It holds potential for use in cancer research.
Smiles
NC1=C(C2=CN(N=C2)C3CCN(CC[C@@H]4CC[C@@H](C(N[C@H](C(=O)N5[C@H](C(NCC6=CC=C(C=C6)C7=C(C)N=CS7)=O)C[C@@H](O)C5)C(C)(C)C)=O)CC4)CC3)C=C(N=N1)C8=C(O)C=CC=C8
Molecular Formula
C49H62N10O5S
Molecular Weight
903.15
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PROTAC SMARCA2/4-degrader-10
CAS Number2568277-33-6
PubChem CID167386993
IUPAC Name(2S,4R)-1-[(2S)-2-[[4-[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethyl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC49H62N10O5S
Molecular Weight903.1
XLogP5.5
Topological Polar Surface Area233
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Heavy Atom Count65
Formal Charge0
Complexity1570
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)CCN5CCC(CC5)N6C=C(C=N6)C7=CC(=NN=C7N)C8=CC=CC=C8O)O
InChI
InChI=1S/C49H62N10O5S/c1-30-43(65-29-52-30)33-13-11-32(12-14-33)25-51-47(63)41-23-37(60)28-58(41)48(64)44(49(2,3)4)54-46(62)34-15-9-31(10-16-34)17-20-57-21-18-36(19-22-57)59-27-35(26-53-59)39-24-40(55-56-45(39)50)38-7-5-6-8-42(38)61/h5-8,11-14,24,26-27,29,31,34,36-37,41,44,60-61H,9-10,15-23,25,28H2,1-4H3,(H2,50,56)(H,51,63)(H,54,62)/t31?,34?,37-,41+,44-/m1/s1
InChIKey
BTIYALWUSAHOOI-RGTNXJAWSA-N
Chemical Structure
2D Structure
2D structure of PROTAC SMARCA2/4-degrader-10
CAS: 2568277-33-6
CID: 167386993
Formula: C49H62N10O5S
MW: 903.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight903.1
XLogP35.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Exact Mass902.46253629
Monoisotopic Mass902.46253629
Topological Polar Surface Area233 Ų
Heavy Atom Count65
Formal Charge0
Complexity1570
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-163872PROTAC SMARCA2/4-degrader-10
GTR19238677-01PROTAC SMARCA2 degrader-10
GTR19237905-01PROTAC SMARCA2 degrader-4
HY-159455PROTAC SMARCA2/4-degrader-4
HY-159461PROTAC SMARCA2/4-degrader-9
HY-162744PROTAC SMARCA2/4-degrader-31
HY-159453PROTAC SMARCA2/4-degrader-2
GTR19250386-01PROTAC SMARCA2/4 degrader-36
GTR19239935-01PROTAC SMARCA2/4-degrader-35
GTR19239259-01PROTAC SMARCA2/4-degrader-25

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