Metrizoic Acid
AlkaPlorer ID: AK121908
Synonym: None
IUPAC Name: 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid
Structure
SMILES: CC(=O)N(C)C1=C(I)C(N=C(C)O)=C(I)C(C(=O)O)=C1I
InChI: InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)
InChIKey: GGGDNPWHMNJRFN-UHFFFAOYSA-N
Source
Properties Information
Molecule Weight: 627.9420000000001
TPSA？: 90.2
MolLogP？: 3.789200000000002
Number of H-Donors: 2
Number of H-Acceptors: 3
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Histone deacetylase 6 | Inhibition | -5.38 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Histone deacetylase 6 | Inhibition | 0.77 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 | Potency | 1584.9 | nM | None |
| Homo sapiens | Homo sapiens | CL | 2.7 | mL.min-1.kg-1 | 10.1021/jm900403j |
| Homo sapiens | Homo sapiens | CL_renal | 2.53 | mL.min-1.kg-1 | 10.1021/jm900403j |
| Severe acute respiratory syndrome coronavirus 2 | Replicase polyprotein 1ab | Inhibition | 8.928 | % | 10.6019/CHEMBL4495564 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Hit score | 0.02785 | None | 10.1101/2020.04.21.054387 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | -1.47 | % | 10.21203/rs.3.rs-23951/v1 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | -0.09 | % | 10.6019/CHEMBL4495565 |
| None | ADMET | CL | 2.7 | mL.min-1.kg-1 | 10.1124/dmd.108.020479 |
| None | ADMET | MRT | 1.0 | hr | 10.1124/dmd.108.020479 |
| None | ADMET | T1/2 | 1.3 | hr | 10.1124/dmd.108.020479 |
| None | ADMET | Vdss | 0.17 | L.kg-1 | 10.1124/dmd.108.020479 |
| None | NON-PROTEIN TARGET | Fu | 1.0 | None | 10.1124/dmd.108.020479 |
| None | Phospholipidosis | Phospholipidosis | nan | None | 10.1080/15376510701857262 |