General Information of the Compound
| Compound ID |
CP0013686
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
CHEMBL4850640
Show/Hide
|
||||||||||||||||||
| Formula |
C22H21F2N5O
|
||||||||||||||||||
| Molecular Weight |
409.44
|
||||||||||||||||||
| Canonical SMILES |
CO[C@H]1CC[C@H](CC1)c1nnc2cnc3ccc(cc3n12)-c1cncc(c1)C(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H21F2N5O/c1-30-17-5-2-13(3-6-17)22-28-27-20-12-26-18-7-4-14(9-19(18)29(20)22)15-8-16(21(23)24)11-25-10-15/h4,7-13,17,21H,2-3,5-6H2,1H3/t13-,17+
Show/Hide
|
||||||||||||||||||
| InChIKey |
JPOWZUHXAXNZNE-XFHMXUHZSA-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 | |||||||||||||||||||
| 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: PT07381, Alpha-1-antitrypsin-related protein
Protein ID: PT00955, DNA-dependent protein kinase catalytic subunit
Protein ID: PT01902, Serine-protein kinase ATM