Basic information
- CAS
1330172-72-9- Standard SMILES
[2H]C1([2H])COC[C@@H](C([2H])([2H])OC(=O)Nc2cn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2C)N1- InChIKey
LUJZZYWHBDHDQX-XYUMIKHZSA-N- Molecular formula
- C27H27FN8O3
- Average molar mass
- 534.6 g/mol
- Monoisotopic mass
- 534.2441219
Names & identifiers
- Preferred name
- CID 71314129
- IUPAC
- [dideuterio-[(3S)-5,5-dideuteriomorpholin-3-yl]methyl] N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
- English name
- BMS 599626-d4
- Molecular formula
- C27H27FN8O3
- Molecular weight
- 534.58
Names & synonyms
BMS 599626-d41330172-72-9N-[4-[[1-[(3-Fluorophenyl)Methyl]-1H-indazol-5-yl]aMino]-5-Methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbaMic Acid (3S)-3-MorpholinylMethyl-d4 Ester
Database identifiers
- CAS
1330172-72-9- PubChem CID
- 71314129
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 828
Physicochemical properties
- Density
- 1.484 · 1.484±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.266 · 7.266±0.46(predicted)
Chemistry & industry
Applications
UsesIt is a highly selective and potent inhibitor of HER1 and HER2 kinases and inhibits tumor cell proliferation through modulation of receptor signaling. BMS-599626 inhibits HER1/HER2 receptor heterodim erization and provides an additional mechanism of inhibiting tumors in which receptor coexpression and heterodimerization play a major role in driving tumor growth.
Suppliers2 total
凯试(上海)科技有限公司021-50135380 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…