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PROTAC SMARCA2/4-degrader-5

CAT: 0931-T88983-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T88983-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2568277-84-7
Bioactivity
PROTAC SMARCA2/4-degrader-5 (Compound I-437) is a PROTAC degrader targeting the catalytic subunits SMARCA2 and SMARCA4 of the SWI/SNF complex. It degrades SMARCA2 in MV411 and A549 cell lines with a DC50 of less than 100 nM and degrades SMARCA4 in MV411 with a DC50 ranging from 100 to 500 nM.
Smiles
NC1=C(N2CC3N(C(C2)CC3)C=4N=CC(=CN4)C5=CC=C(C[C@@H]6CC[C@@H](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)CC6)C=C5)C=C(N=N1)C%10=C(O)C=CC=C%10
Molecular Formula
C56H65N11O5S
Molecular Weight
1004.25
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PROTAC SMARCA2/4-degrader-5
CAS Number2568277-84-7
PubChem CID167386949
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]phenyl]methyl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC56H65N11O5S
Molecular Weight1004.3
XLogP7.5
Topological Polar Surface Area244
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
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)C4CCC(CC4)CC5=CC=C(C=C5)C6=CN=C(N=C6)N7C8CCC7CN(C8)C9=CC(=NN=C9N)C1=CC=CC=C1O)O
InChI
InChI=1S/C56H65N11O5S/c1-33-49(73-32-61-33)38-17-13-36(14-18-38)26-58-53(71)47-24-43(68)31-66(47)54(72)50(56(2,3)4)62-52(70)39-19-11-35(12-20-39)23-34-9-15-37(16-10-34)40-27-59-55(60-28-40)67-41-21-22-42(67)30-65(29-41)46-25-45(63-64-51(46)57)44-7-5-6-8-48(44)69/h5-10,13-18,25,27-28,32,35,39,41-43,47,50,68-69H,11-12,19-24,26,29-31H2,1-4H3,(H2,57,64)(H,58,71)(H,62,70)/t35?,39?,41?,42?,43-,47+,50-/m1/s1
InChIKey
AYIKNPOLBLCBLM-UUTMBPDDSA-N
Chemical Structure
2D Structure
2D structure of PROTAC SMARCA2/4-degrader-5
CAS: 2568277-84-7
CID: 167386949
Formula: C56H65N11O5S
MW: 1004.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1004.3
XLogP37.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count14
Exact Mass1003.48908539
Monoisotopic Mass1003.48908539
Topological Polar Surface Area244 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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GTR19238364-01PROTAC SMARCA2/4-degrader-5
GTR19237905-01PROTAC SMARCA2 degrader-4
HY-159449PROTAC SMARCA2 degrader-5
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
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