| IPAD-DB ID | S00152 |
| Name | Congo red |
| Category | Synthetic compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 3 2 H 2 2 N 6 N a 2 O 6 S 2 |
| Molecular Weight | 696.7 g/mol |
| IUPAC Name | disodium;4-amino-3-[[4-[4-[(1-amino-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonate |
| InChI | InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39, 40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42, 43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H, 33-34H2, (H, 39, 40, 41)(H, 42, 43, 44);;/q;2*+1/p-2 |
| InChIKey | IQFVPQOLBLOTPF-UHFFFAOYSA-L |
| Canonical SMILES | C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+] |
| PubChem CID | 11313 |
| DrugBank Accession Number | - |
| CAS Registry Number | 573-58-0 |
| Ki | - |
| EC50 | |
| IC50 | |
| Inhibition | |
| Toxicity | |
| ROS(reactive oxygen species) | |
| Metal Chelating | |
| BBB(blood-brain barrier) | |
| Target Protein | Aβ1-42 |
| Effects | |
| Research Models | In vitro |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 696.66 |
| Hac(Computed by SwissADME) | 48 |
| Volume(Computed by ADMETlab 2.0) | 616.336 |
| Density(Computed by ADMETlab 2.0) | 1.055 |
| nRing(Computed by ADMETlab 2.0) | 6 |
| MaxRing(Computed by ADMETlab 2.0) | 10 |
| nHet(Computed by ADMETlab 2.0) | 14 |
| fChar(Computed by ADMETlab 2.0) | -2 |
| nRig(Computed by ADMETlab 2.0) | 40 |
| Flexibility(Computed by ADMETlab 2.0) | 0.175 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -10.721 |
| LogD(Computed by ADMETlab 2.0) | 2.206 |
| logP(Computed by ADMETlab 2.0) | 5.746 |
| TPSA(Computed by SwissADME) | 232.64 |
| Hbond Acceptor(Computed by SwissADME) | 10 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) | 7 |
| 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) | -6.48 |
| Lipinski(Computed by SwissADME) | 2 |
| Ghose(Computed by SwissADME) | 3 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 2 |
| Muegge(Computed by SwissADME) | 3 |
| Bioavailability Score(Computed by SwissADME) | 0.17 |