General Information of the Compound
| Compound ID |
CP0386979
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[[(2R,5R)-1-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C31H35FN6O2
|
||||||||||||||||||
| Molecular Weight |
542.659
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4)cc23)[C@@H](CN2Cc3ccccc3C2=O)CN1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C31H35FN6O2/c1-20-15-36(25(14-33-20)17-37-16-22-6-4-5-7-26(22)30(37)40)18-28(39)38-19-31(2,3)29-27(38)13-24(34-35-29)12-21-8-10-23(32)11-9-21/h4-11,13,20,25,33H,12,14-19H2,1-3H3/t20-,25-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZJOWQMMGXYFDHJ-CJFMBICVSA-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: PT01191, Baculoviral IAP repeat-containing protein 2
Protein ID: PT01001, E3 ubiquitin-protein ligase XIAP