| IPAD-DB ID | D01194 |
| Name | AFDX 384 |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 8 H 4 2 N 6 O 5 S |
| Molecular Weight | 574.7 |
| IUPAC Name | N-[2-[2-[(dipropylamino)methyl]piperidin-1-yl]ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide;methanesulfonic acid |
| InChI | InChI=1S/C27H38N6O2.CH4O3S/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33;1-5(2,3)4/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34);1H3,(H,2,3,4) |
| InChIKey | LBXOPAJGAXATCZ-UHFFFAOYSA-N |
| Canonical SMILES | CCCN(CCC)CC1CCCCN1CCNC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4.CS(=O)(=O)O |
| PubChem CID | 119356 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Acetylcholinesterase (AChE) |
| Effects | - |
| Research Models | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 574.74 |
| Hac(Computed by SwissADME) | 40 |
| Volume(Computed by ADMETlab 2.0) | 503.792 |
| Density(Computed by ADMETlab 2.0) | 0.949 |
| nRing(Computed by ADMETlab 2.0) | 4 |
| MaxRing(Computed by ADMETlab 2.0) | 15 |
| 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) | 0.44 |
| Stero Centers(Computed by ADMETlab 2.0) | 1 |
| LogS(Computed by ADMETlab 2.0) | -3.582 |
| LogD(Computed by ADMETlab 2.0) | 2.992 |
| logP(Computed by ADMETlab 2.0) | 3.414 |
| TPSA(Computed by SwissADME) | 149.01 |
| Hbond Acceptor(Computed by SwissADME) | 8 |
| Hbond Donor(Computed by SwissADME) | 3 |
| Rotatable Bonds(Computed by SwissADME) | 11 |
| GI Absorption(Computed by SwissADME) | Low |
| 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) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -10.05 |
| Lipinski(Computed by SwissADME) | 2 |
| Ghose(Computed by SwissADME) | 3 |
| Veber(Computed by SwissADME) | 2 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 0 |
| Bioavailability Score(Computed by SwissADME) | 0.17 |