General Information of the Compound
| Compound ID |
CP0556204
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-6-[(4-methylpyrimidin-2-yl)amino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C31H33FN4O2
|
||||||||||||||||||
| Molecular Weight |
512.629
|
||||||||||||||||||
| Canonical SMILES |
C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@@H](CC[C@H]3[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)[C@H]12)Nc1nccc(C)n1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C31H33FN4O2/c1-18-12-13-33-31(35-18)36-25-9-10-26-22(15-25)16-28-29(19(2)38-30(28)37)27(26)11-8-24-7-6-21(17-34-24)20-4-3-5-23(32)14-20/h3-8,11-14,17,19,22,25-29H,9-10,15-16H2,1-2H3,(H,33,35,36)/b11-8+/t19-,22+,25-,26-,27+,28-,29+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YJEODFGMMYWBOW-IBYBVDHSSA-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 | |||||||||||||||||||
| ChEMBL 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