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PROTAC SMARCA2/4-degrader-22

CAT: 0931-T200581-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T200581-01Size:10 mg
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CAS Number
2568277-48-3
Target
PROTACs
Related Pathways
PROTAC
Bioactivity
SMARCA2 degrader-14 (compound I-408) is a PROTAC degrader targeting both SMARCA2 and SMARCA4. In A549 cells, it achieves degradation of SMARCA2/4 proteins with DC50s less than 100 nM and a maximal degradation rate (Dmax%) exceeding 90% after a 24-hour treatment.
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(NCC7=CC=C(C=C7)C8=C(C)N=CS8)=O)C[C@@H](OC(C)=O)C6)C(C)(C)C)=O)CC5)C=C(N=N1)C9=C(O)C=CC=C9
Molecular Formula
C51H61N11O6S
Molecular Weight
956.17
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PROTAC SMARCA2/4-degrader-22
CAS Number2568277-48-3
PubChem CID155404874
IUPAC Name[(3R,5S)-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]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] acetate
Molecular FormulaC51H61N11O6S
Molecular Weight956.2
XLogP6
Topological Polar Surface Area250
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count14
Heavy Atom Count69
Formal Charge0
Complexity1760
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)C5=CN=C(N=C5)N6C7CCC6CN(C7)C8=CC(=NN=C8N)C9=CC=CC=C9O)OC(=O)C
InChI
InChI=1S/C51H61N11O6S/c1-29-44(69-28-56-29)33-12-10-31(11-13-33)22-53-48(66)42-20-38(68-30(2)63)27-61(42)49(67)45(51(3,4)5)57-47(65)34-16-14-32(15-17-34)35-23-54-50(55-24-35)62-36-18-19-37(62)26-60(25-36)41-21-40(58-59-46(41)52)39-8-6-7-9-43(39)64/h6-13,21,23-24,28,32,34,36-38,42,45,64H,14-20,22,25-27H2,1-5H3,(H2,52,59)(H,53,66)(H,57,65)/t32?,34?,36?,37?,38-,42+,45-/m1/s1
InChIKey
AOAWTLWSVQFNFY-UIHMVASXSA-N
Chemical Structure
2D Structure
2D structure of PROTAC SMARCA2/4-degrader-22
CAS: 2568277-48-3
CID: 155404874
Formula: C51H61N11O6S
MW: 956.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight956.2
XLogP36
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count14
Exact Mass955.45269988
Monoisotopic Mass955.45269988
Topological Polar Surface Area250 Ų
Heavy Atom Count69
Formal Charge0
Complexity1760
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

CatalogName
HY-163875PROTAC SMARCA2/4-degrader-22
GTR19239698-01PROTAC SMARCA2 degrader-22
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
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