General Information of the Compound
| Compound ID |
CP0388656
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[(S)-(1-ethyl-4-methylbenzotriazol-5-yl)-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]butanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C34H40N4O3
|
||||||||||||||||||
| Molecular Weight |
552.719
|
||||||||||||||||||
| Canonical SMILES |
CC[C@@H]([C@@H](c1ccc2CCN(Cc2c1)C(=O)c1c(C)c(C)cc(C)c1C)c1ccc2n(CC)nnc2c1C)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C34H40N4O3/c1-8-27(34(40)41)31(28-12-13-29-32(23(28)7)35-36-38(29)9-2)25-11-10-24-14-15-37(18-26(24)17-25)33(39)30-21(5)19(3)16-20(4)22(30)6/h10-13,16-17,27,31H,8-9,14-15,18H2,1-7H3,(H,40,41)/t27-,31+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
QSSFMHWXECOYDW-JTSJOTPCSA-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