| Pubchem ID | 135356513 |
|---|---|
| CAS | 85665-33-4 |
| IUPAC name | 2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile |
| Synonyms | - |
| Categories | Not Categorized |
| SMILES | CN1CCN(CC1)C(=O)CN2C=C(C=N2)NC3=NN4C=CC=C(C4=N3)N5CC6CCC(C5)C6OCC7=CC=CC=C7C#N |
| InCheykey | InChI=1S/C31H36N10O2/c1-37-11-13-38(14-12-37)28(42)20-40-19-26(16-33-40)34-31-35-30-27(7-4-10-41(30)36-31)39-17-23-8-9-24(18-39)29(23)43-21-25-6-3-2-5-22(25)15-32/h2-7,10,16,19,23-24,29H,8-9,11-14,17- 18,20-21H2,1H3,(H,34,36) |
| Natural | nan |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 580.697 | 1 | 9 | 8 | 120.0 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Slightly Soluble | Weaker / Non binder | Undefined | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Non-Irritant | Irritant | Irritant | Non-Degradable |