| IPAD-DB ID | C01323 |
| Name | 5-[4-(4-chlorobenzoyl)-1-piperazinyl]-8-nitroquinoline |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 0 H 1 7 C l N 4 O 3 |
| Molecular Weight | 396.8 g/mol |
| IUPAC Name | (4-chlorophenyl)-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone |
| InChI | InChI=1S/C20H17ClN4O3/c21-15-5-3-14(4-6-15)20(26)24-12-10-23(11-13-24)17-7-8-18(25(27)28)19-16(17)2-1-9-22-19/h1-9H, 10-13H2 |
| InChIKey | KLNPVNZJCWIQSK-UHFFFAOYSA-N |
| Canonical SMILES | C1CN(CCN1C2=C3C=CC=NC3=C(C=C2)[N+](=O)[O-])C(=O)C4=CC=C(C=C4)Cl |
| PubChem CID | 3953303 |
| DrugBank Accession Number | - |
| CAS Registry Number | 115687-05-3 |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | - |
| Effects | - |
| Research Models | - |
| Main Source | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 396.83 |
| Hac(Computed by SwissADME) | 28 |
| Volume(Computed by ADMETlab 2.0) | 379.455 |
| Density(Computed by ADMETlab 2.0) | 1.044 |
| nRing(Computed by ADMETlab 2.0) | 4 |
| MaxRing(Computed by ADMETlab 2.0) | 10 |
| nHet(Computed by ADMETlab 2.0) | 8 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 25 |
| Flexibility(Computed by ADMETlab 2.0) | 0.16 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -5.418 |
| LogD(Computed by ADMETlab 2.0) | 3.2 |
| logP(Computed by ADMETlab 2.0) | 3.296 |
| TPSA(Computed by SwissADME) | 82.26 |
| Hbond Acceptor(Computed by SwissADME) | 4 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | No |
| 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) | -6.09 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 0 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |