General Information of the Compound
| Compound ID |
CP0546825
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C28H37FN6O3S
|
||||||||||||||||||
| Molecular Weight |
556.708
|
||||||||||||||||||
| Canonical SMILES |
CC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(n3)N3CC[C@@H](O)[C@@](C)(F)C3)cc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C28H37FN6O3S/c1-17(2)20-6-7-23(35-14-19(18(35)3)15-39(5,37)38)22-13-31-26(12-21(20)22)32-25-8-10-30-27(33-25)34-11-9-24(36)28(4,29)16-34/h6-8,10,12-13,17-19,24,36H,9,11,14-16H2,1-5H3,(H,30,31,32,33)/t18-,19-,24-,28+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VKTRKEAYXURHJJ-FHHPKGJMSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00922, Epidermal growth factor receptor
Cell-based Assay