General Information of the Compound
| Compound ID |
CP0411645
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3R)-1-[(5aS,9aR)-1-(6-ethoxypyridin-2-yl)-5,5a,6,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-7-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C26H30ClF3N6O2
|
||||||||||||||||||
| Molecular Weight |
551.013
|
||||||||||||||||||
| Canonical SMILES |
Cl.CCOc1cccc(n1)-c1nnc2CC[C@H]3CN(CC[C@H]3n12)C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C26H29F3N6O2.ClH/c1-2-37-24-5-3-4-21(31-24)26-33-32-23-7-6-15-14-34(9-8-22(15)35(23)26)25(36)12-17(30)10-16-11-19(28)20(29)13-18(16)27;/h3-5,11,13,15,17,22H,2,6-10,12,14,30H2,1H3;1H/t15-,17+,22+;/m0./s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
CITBPMUCAXWFAY-UTNOBSBTSA-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