Basic information
- CAS
2378261-85-7- Standard SMILES
CN1C[C@H](OCCOCCOCCOCCO)C[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CCN(c1cccc3ccccc13)C2- InChIKey
YWJHMWJHKMFQGA-DHWXLLNHSA-N- Molecular formula
- C42H59N7O8
- Average molar mass
- 790 g/mol
- Monoisotopic mass
- 789.44251187
Names & identifiers
- Preferred name
- K-Ras ligand-Linker Conjugate 5
- IUPAC
- tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
- English name
- K-Ras ligand-Linker Conjugate 5
- Molecular formula
- C42H59N7O8
- Molecular weight
- 789.96
Names & synonyms
K-Ras ligand-Linker Conjugate 52378261-85-7tert-Butyl (S)-2-(cyanomethyl)-4-(2-(((2S,4R)-4-(2-(2-(2-(2-hydroxyethoxy)ethoxy)ethoxy)ethoxy)-1-methylpyrrolidin-2-yl)methoxy)-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylatetert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylateorb1988270SCHEMBL21472646SCHEMBL30147394AKOS040743403MS-31453HY-130823CS-0114265F82552
Show more names
T18058F9870491-Piperazinecarboxylic acid, 2-(cyanomethyl)-4-[5,6,7,8-tetrahydro-2-[[(2S,4R)-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-1-methyl-2-pyrrolidinyl]methoxy]-7-(1-naphthalenyl)pyrido[3,4-d]pyrimidin-4-yl]-, 1,1-dimethylethyl ester, (2S)-
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 155 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 20
- Heavy atoms
- 57
- Formal charge
- 0
- Complexity
- 1,270
Physicochemical properties
- Boiling point
- 921.7 · 921.7±75.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 14.36 · 14.36±0.10(Predicted)
- form
- Solid
- color
- Light yellow to yellow
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
Chemistry & industry
Applications
UsesK-Ras ligand-Linker Conjugate 5 incorporates a ligand for K-Ras recruiting moiety, and a PROTAC linker, which recruit E3 ligases (such as VHL, CRBN, MDM2, and IAP). K-Ras ligand-Linker Conjugate 5 can be used in the synthesis of PROTAC K-Ras Degrader-1 (HY-129523), which is potent PROTAC K-Ras degrader that exhibits ≥70% degradation efficacy in SW1573 cells[1].
Suppliers8 total
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
河南梦泰医药科技有限公司17634413542 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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