General Information of the Compound
| Compound ID |
CP0203402
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C23H26N8O3S
|
||||||||||||||||||
| Molecular Weight |
494.581
|
||||||||||||||||||
| Canonical SMILES |
Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](O)C[C@H]4CO)cc3)nn3cccc23)n[nH]1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C23H26N8O3S/c1-14-9-20(28-27-14)25-22-19-3-2-8-31(19)29-23(26-22)35-18-6-4-15(5-7-18)24-21(34)12-30-11-17(33)10-16(30)13-32/h2-9,16-17,32-33H,10-13H2,1H3,(H,24,34)(H2,25,26,27,28,29)/t16-,17+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JZUMLGZEZIDAPY-DLBZAZTESA-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: PT01223, Aurora kinase B
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000067 | HCT 116 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 596 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|