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PROTAC SOS1 degrader-1

CAT: 0013-GTR19221240-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19221240-01Size:5 mg
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Description
PROTAC SOS1 degrader-1 is a potent small molecule that effectively degrades SOS1 with a DC50 of 98.4 nM. It demonstrates antiproliferative activity against various KRAS-mutant cancer cell lines in vitro and has shown in vivo antitumor efficacy with a favorable toxicity profile, supporting its use in oncology research.
CAS Number
2913185-35-8
Field of Research
Pharmacology & Drug Discovery, Signal Transduction
Smiles
Cc1cc (Cn2c (N3CC4 (CNC4) C3) nc3c (N4CCN (CCCCCCCCC (=O) N[C@H] (C (=O) N5C[C@H] (O) C[C@H]5C (=O) N[C@@H] (C) c5ccc (-c6scnc6C) cc5) C (C) (C) C) CC4) cc (Cl) cc32) cc (C) c1F
Molecular Formula
C57H76O4ClFN10S
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S,4R)-1-[(2S)-2-[9-[4-[6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-4-yl]piperazin-1-yl]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CAS Number2913185-35-8
PubChem CID168445658
IUPAC Name(2S,4R)-1-[(2S)-2-[9-[4-[6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-4-yl]piperazin-1-yl]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
Molecular FormulaC57H76ClFN10O4S
Molecular Weight1051.8
XLogP9.2
Topological Polar Surface Area179
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count20
Heavy Atom Count74
Formal Charge0
Complexity1850
SMILES
CC1=CC(=CC(=C1F)C)CN2C3=C(C(=CC(=C3)Cl)N4CCN(CC4)CCCCCCCCC(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)NC(C)C6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C)N=C2N8CC9(C8)CNC9
InChI
InChI=1S/C57H76ClFN10O4S/c1-36-24-40(25-37(2)49(36)59)29-69-46-27-43(58)26-45(50(46)64-55(69)67-33-57(34-67)31-60-32-57)66-22-20-65(21-23-66)19-13-11-9-8-10-12-14-48(71)63-52(56(5,6)7)54(73)68-30-44(70)28-47(68)53(72)62-38(3)41-15-17-42(18-16-41)51-39(4)61-35-74-51/h15-18,24-27,35,38,44,47,52,60,70H,8-14,19-23,28-34H2,1-7H3,(H,62,72)(H,63,71)/t38?,44-,47+,52-/m1/s1
InChIKey
AZBRWXRYNYEDKG-HAGVEIHTSA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-1-[(2S)-2-[9-[4-[6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-4-yl]piperazin-1-yl]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CAS: 2913185-35-8
CID: 168445658
Formula: C57H76ClFN10O4S
MW: 1051.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1051.8
XLogP39.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count20
Exact Mass1050.5444280
Monoisotopic Mass1050.5444280
Topological Polar Surface Area179 Ų
Heavy Atom Count74
Formal Charge0
Complexity1850
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
T74439-01PROTAC SOS1 degrader-1
HY-145737A-01PROTAC SOS1 degrader-1 (TFA)
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T88158-01PROTAC SOS1 degrader-9
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