General Information of the Compound
| Compound ID |
CP0032546
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[c]pyrimido[4,5-e]azepin-2-ylamino)-2-methoxybenzoic acid
Show/Hide
|
||||||||||||||||||
| Synonyms |
Alisertib
MLN8237
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C27H20ClFN4O4
|
||||||||||||||||||
| Molecular Weight |
518.932
|
||||||||||||||||||
| Canonical SMILES |
COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZLHFILGSQDJULK-UHFFFAOYSA-N
|
||||||||||||||||||
| CAS |
1028486-01-2
|
||||||||||||||||||
| 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 | |||||||||||||||||||
| DrugBank 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: PT06381, Aurora kinase A
Protein ID: PT00980, Aurora kinase A
Clinical Information about the Compound