General Information of the Compound
| Compound ID |
CP0112463
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]phenol
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C22H27ClN6O
|
||||||||||||||||||
| Molecular Weight |
426.952
|
||||||||||||||||||
| Canonical SMILES |
Nc1nc(n[nH]1)N1CCC(CC1)N(CCc1ccc(Cl)cc1)Cc1cccc(O)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H27ClN6O/c23-18-6-4-16(5-7-18)8-11-29(15-17-2-1-3-20(30)14-17)19-9-12-28(13-10-19)22-25-21(24)26-27-22/h1-7,14,19,30H,8-13,15H2,(H3,24,25,26,27)
Show/Hide
|
||||||||||||||||||
| InChIKey |
IRENZKMIJSGHBF-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: PT01834, Acidic mammalian chitinase
Protein ID: PT04882, Chitotriosidase-1