General Information of the Compound
| Compound ID |
CP0408610
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[4-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-hydroxypropanamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C25H29ClN6O4
|
||||||||||||||||||
| Molecular Weight |
512.998
|
||||||||||||||||||
| Canonical SMILES |
COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccc(NC(=O)CCO)cc2)n1)N1CCN(C)CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H29ClN6O4/c1-31-10-12-32(13-11-31)18-5-8-21(22(15-18)35-2)29-25-27-16-20(26)24(30-25)36-19-6-3-17(4-7-19)28-23(34)9-14-33/h3-8,15-16,33H,9-14H2,1-2H3,(H,28,34)(H,27,29,30)
Show/Hide
|
||||||||||||||||||
| InChIKey |
LJXQTJZJOXBJJP-UHFFFAOYSA-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
Protein ID: PT00922, Epidermal growth factor receptor
Protein ID: PT03338, Tyrosine-protein kinase ABL1