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PROTAC SMARCA2/4-degrader-6

CAT: 0931-T89231-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T89231-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2568277-87-0
Bioactivity
PROTACSMARCA2/4-degrader-6 (compound I-438) is a degrader of SMARCA2/4, showing potential for use in cancer research.
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(N[C@@H](C)C7=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
C50H61N11O5S
Molecular Weight
928.16
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PROTAC SMARCA2/4-degrader-6
CAS Number2568277-87-0
PubChem CID155405143
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-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
Molecular FormulaC50H61N11O5S
Molecular Weight928.2
XLogP5.8
Topological Polar Surface Area244
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count12
Heavy Atom Count67
Formal Charge0
Complexity1670
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)[C@H](C)NC(=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/C50H61N11O5S/c1-28(30-10-14-32(15-11-30)43-29(2)54-27-67-43)55-47(65)41-20-37(62)26-60(41)48(66)44(50(3,4)5)56-46(64)33-16-12-31(13-17-33)34-22-52-49(53-23-34)61-35-18-19-36(61)25-59(24-35)40-21-39(57-58-45(40)51)38-8-6-7-9-42(38)63/h6-11,14-15,21-23,27-28,31,33,35-37,41,44,62-63H,12-13,16-20,24-26H2,1-5H3,(H2,51,58)(H,55,65)(H,56,64)/t28-,31?,33?,35?,36?,37+,41-,44+/m0/s1
InChIKey
LYDVTQSPZVEIPV-MMAXHFTPSA-N
Chemical Structure
2D Structure
2D structure of PROTAC SMARCA2/4-degrader-6
CAS: 2568277-87-0
CID: 155405143
Formula: C50H61N11O5S
MW: 928.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight928.2
XLogP35.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count12
Exact Mass927.45778526
Monoisotopic Mass927.45778526
Topological Polar Surface Area244 Ų
Heavy Atom Count67
Formal Charge0
Complexity1670
Isotope Atom Count0
Defined Atom Stereocenter Count4
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-159457PROTAC SMARCA2/4-degrader-6
HY-159450PROTAC SMARCA2 degrader-6
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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