General Information of the Compound
| Compound ID |
CP0513211
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1,4:3,6-dianhydro-2-O-[4-[(3-chloro-2- fluorophenyl)amino]-6-(methyloxy)quinazolin- 7-yl]-5-O-methyl-L-iditol
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C22H21ClFN3O5
|
||||||||||||||||||
| Molecular Weight |
461.877
|
||||||||||||||||||
| Canonical SMILES |
CO[C@H]1CO[C@@H]2[C@H](CO[C@H]12)Oc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H21ClFN3O5/c1-28-15-6-11-14(25-10-26-22(11)27-13-5-3-4-12(23)19(13)24)7-16(15)32-18-9-31-20-17(29-2)8-30-21(18)20/h3-7,10,17-18,20-21H,8-9H2,1-2H3,(H,25,26,27)/t17-,18-,20+,21+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MBKCHTMJAMAWPC-FMWKFLBASA-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: PT01233, Receptor tyrosine-protein kinase erbB-2
Protein ID: PT01142, Vascular endothelial growth factor receptor 1
Protein ID: PT00864, Vascular endothelial growth factor receptor 2