General Information of the Compound
| Compound ID |
CP0444303
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
methyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C28H33N5O6
|
||||||||||||||||||
| Molecular Weight |
535.601
|
||||||||||||||||||
| Canonical SMILES |
COC(=O)c1cccc(CNC(=O)[C@H]2CCCN(C2)c2ccnc(Nc3cc(OC)c(OC)c(OC)c3)n2)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C28H33N5O6/c1-36-22-14-21(15-23(37-2)25(22)38-3)31-28-29-11-10-24(32-28)33-12-6-9-20(17-33)26(34)30-16-18-7-5-8-19(13-18)27(35)39-4/h5,7-8,10-11,13-15,20H,6,9,12,16-17H2,1-4H3,(H,30,34)(H,29,31,32)/t20-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VTMFEXPPESJPGR-FQEVSTJZSA-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: PT01203, ALK tyrosine kinase receptor
Protein ID: PT01104, Insulin-like growth factor 1 receptor