| IPAD-DB ID | D00057 |
| Name | Imatinib |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 9 H 3 1 N 7 O |
| Molecular Weight | 493.6 g/mol |
| IUPAC Name | 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide |
| InChI | InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) |
| InChIKey | KTUFNOKKBVMGRW-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 |
| PubChem CID | 5291 |
| DrugBank Accession Number | DB00619 |
| CAS Registry Number | 152459-95-5 |
| Ki | |
| EC50 | |
| IC50 | |
| Inhibition | |
| Toxicity | |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ42 |
| Effects | |
| Research Models | Molecular docking |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 493.6 |
| Hac(Computed by SwissADME) | 37 |
| Volume(Computed by ADMETlab 2.0) | 518.851 |
| Density(Computed by ADMETlab 2.0) | 0.951 |
| nRing(Computed by ADMETlab 2.0) | 5 |
| MaxRing(Computed by ADMETlab 2.0) | 5 |
| nHet(Computed by ADMETlab 2.0) | 8 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 32 |
| Flexibility(Computed by ADMETlab 2.0) | 0.219 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -3.287 |
| LogD(Computed by ADMETlab 2.0) | 3.144 |
| logP(Computed by ADMETlab 2.0) | 3.805 |
| TPSA(Computed by SwissADME) | 86.28 |
| Hbond Acceptor(Computed by SwissADME) | 6 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) | 8 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | Yes |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | Yes |
| CYP2C9 Inhibitor(Computed by SwissADME) | Yes |
| CYP2D6 Inhibitor(Computed by SwissADME) | Yes |
| CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
| log Kp(Skin Permeation)(Computed by SwissADME) | -6.81 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 2 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 0 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |