General Information of the Compound
| Compound ID |
CP0270656
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-4,6-diamine
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C24H26FN9
|
||||||||||||||||||
| Molecular Weight |
459.533
|
||||||||||||||||||
| Canonical SMILES |
CN1CCN(CC1)\N=C\c1c(N)ncnc1Nc1ccc2n(Cc3cccc(F)c3)ncc2c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C24H26FN9/c1-32-7-9-33(10-8-32)29-14-21-23(26)27-16-28-24(21)31-20-5-6-22-18(12-20)13-30-34(22)15-17-3-2-4-19(25)11-17/h2-6,11-14,16H,7-10,15H2,1H3,(H3,26,27,28,31)/b29-14+
Show/Hide
|
||||||||||||||||||
| InChIKey |
BVWQZMQCRDRIMH-IPPBACCNSA-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: PT01233, Receptor tyrosine-protein kinase erbB-2