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PROTAC SMARCA2/4-degrader-20

CAT: 0931-T88972-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T88972-01Size:10 mg
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CAS Number
2568277-38-1
Bioactivity
PROTAC SMARCA2/4-degrader-20 (Compound I-405) is a PROTAC degrader targeting the catalytic subunit SMARCA2 in the SWI/SNF complex. It degrades SMARCA2 in MV411 and A549 cell lines with a DC50 of less than 100 nM. Additionally, it degrades SMARCA4 in MV411 with a DC50 ranging between 100 to 500 nM.
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=C(OC(F)(F)F)C=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
C50H58F3N11O6S
Molecular Weight
998.13
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PROTAC SMARCA2/4-degrader-20
CAS Number2568277-38-1
PubChem CID155405124
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-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC50H58F3N11O6S
Molecular Weight998.1
XLogP6.6
Topological Polar Surface Area253
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count18
Rotatable Bond Count13
Heavy Atom Count71
Formal Charge0
Complexity1810
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)O)OC(F)(F)F
InChI
InChI=1S/C50H58F3N11O6S/c1-27-42(71-26-58-27)30-13-14-31(41(17-30)70-50(51,52)53)20-55-46(68)39-18-35(65)25-63(39)47(69)43(49(2,3)4)59-45(67)29-11-9-28(10-12-29)32-21-56-48(57-22-32)64-33-15-16-34(64)24-62(23-33)38-19-37(60-61-44(38)54)36-7-5-6-8-40(36)66/h5-8,13-14,17,19,21-22,26,28-29,33-35,39,43,65-66H,9-12,15-16,18,20,23-25H2,1-4H3,(H2,54,61)(H,55,68)(H,59,67)/t28?,29?,33?,34?,35-,39+,43-/m1/s1
InChIKey
KBVRAYQZLVPLBI-HKFZTHMBSA-N
Chemical Structure
2D Structure
2D structure of PROTAC SMARCA2/4-degrader-20
CAS: 2568277-38-1
CID: 155405124
Formula: C50H58F3N11O6S
MW: 998.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight998.1
XLogP36.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count18
Rotatable Bond Count13
Exact Mass997.42443427
Monoisotopic Mass997.42443427
Topological Polar Surface Area253 Ų
Heavy Atom Count71
Formal Charge0
Complexity1810
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
GTR19238375-01PROTAC SMARCA2/4-degrader-20
HY-169271PROTAC SMARCA2 degrader-20
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
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