General Information of the Compound
| Compound ID |
CP0801699
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-3-(4-(3-(4-chlorobenzyl)-7-fluoro-2,3-dihydrobenzo[f][1,4]oxazepin-4(5H)-yl)piperidin-1-yl)-1H-1,2,4-triazol-5-amine
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C23H26ClFN6O
|
||||||||||||||||||
| Molecular Weight |
456.953
|
||||||||||||||||||
| Canonical SMILES |
Nc1nc(N2CCC(N3Cc4cc(F)ccc4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C23H26ClFN6O/c24-17-3-1-15(2-4-17)11-20-14-32-21-6-5-18(25)12-16(21)13-31(20)19-7-9-30(10-8-19)23-27-22(26)28-29-23/h1-6,12,19-20H,7-11,13-14H2,(H3,26,27,28,29)/t20-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
QOZFARNLHIXLOT-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: PT01834, Acidic mammalian chitinase
Protein ID: PT04882, Chitotriosidase-1