General Information of the Compound
| Compound ID |
CP0517569
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-3-[2-(2,6-difluorobenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C28H26F2N4O3
|
||||||||||||||||||
| Molecular Weight |
504.537
|
||||||||||||||||||
| Canonical SMILES |
CCn1nnc2c(C)c(ccc12)[C@@H](CC(O)=O)c1ccc2CCN(Cc2c1)C(=O)c1c(F)cccc1F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C28H26F2N4O3/c1-3-34-24-10-9-20(16(2)27(24)31-32-34)21(14-25(35)36)18-8-7-17-11-12-33(15-19(17)13-18)28(37)26-22(29)5-4-6-23(26)30/h4-10,13,21H,3,11-12,14-15H2,1-2H3,(H,35,36)/t21-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
INBSRKBKSGIXCC-NRFANRHFSA-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